1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C35H46N8O2 — CID 137125196

IUPAC1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILES[H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N(C)CCC)c2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C35H46N8O2/c1-7-20-42(6)33(38)43-22-25(16-19-31(43)37)45-29-18-17-28(26-10-8-9-11-27(26)29)40-34(44)41-32(21-30(36)35(3,4)5)39-24-14-12-23(2)13-15-24/h8-16,19,22,28-29,36-38H,7,17-18,20-21H2,1-6H3,(H2,39,40,41,44)/b36-30-,37-31+,38-33+
InChIKeyVTHDRKOVUODEFN-NBUMNKTPSA-N
MW610.81 g/mol
LogP6.84
Rot. Bonds8

About 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 137125196) has the molecular formula C35H46N8O2 and a molecular weight of 610.81 g/mol. Its IUPAC name is 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID137125196
Molecular FormulaC35H46N8O2
Molecular Weight610.81 g/mol
Exact Mass610.37
IUPAC Name1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILES[H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N(C)CCC)c2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C35H46N8O2/c1-7-20-42(6)33(38)43-22-25(16-19-31(43)37)45-29-18-17-28(26-10-8-9-11-27(26)29)40-34(44)41-32(21-30(36)35(3,4)5)39-24-14-12-23(2)13-15-24/h8-16,19,22,28-29,36-38H,7,17-18,20-21H2,1-6H3,(H2,39,40,41,44)/b36-30-,37-31+,38-33+
InChIKeyVTHDRKOVUODEFN-NBUMNKTPSA-N
XLogP6.84
TPSA142.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137061606
1-[4-[[1-[4-(2-hydroxypropan-2-yl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea
CID 137159954
1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea
CID 137100670
1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea
CID 137099856
1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea
CID 137067504
1-[C-(2-imino-3,3-dimethylbutyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137163195
1-[N-[3-[2-[ethyl(methyl)amino]ethyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137119531
1-[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea
CID 137151261
1-[N-[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]-3-[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137145520
2-[4-[[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentylidene]amino]pyrazol-1-yl]ethyl methanesulfonate
CID 137160057
1-[3-tert-butyl-5-(methylsulfanylamino)phenyl]-3-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 129311607
N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
CID 155332927

Frequently Asked Questions

What is the IUPAC name of 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 137125196) is 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is [H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N(C)CCC)c2)c2ccccc21)C(C)(C)C.
What is the InChIKey of 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is VTHDRKOVUODEFN-NBUMNKTPSA-N. The full InChI is InChI=1S/C35H46N8O2/c1-7-20-42(6)33(38)43-22-25(16-19-31(43)37)45-29-18-17-28(26-10-8-9-11-27(26)29)40-34(44)41-32(21-30(36)35(3,4)5)39-24-14-12-23(2)13-15-24/h8-16,19,22,28-29,36-38H,7,17-18,20-21H2,1-6H3,(H2,39,40,41,44)/b36-30-,37-31+,38-33+.
What are the key properties of 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 610.81 g/mol, XLogP of 6.84, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(N-methyl-N-propylcarbamimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 137125196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).