N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide

C32H41N7O — CID 145432749

IUPACN-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide
SMILESCCCC/C(=N\C1(C)CCCC1)N(C=O)Cc1ccc(-c2cc(-c3cncc(C)c3)ccc2/C(N)=N/NN)cc1
InChIInChI=1S/C32H41N7O/c1-4-5-8-30(36-32(3)15-6-7-16-32)39(22-40)21-24-9-11-25(12-10-24)29-18-26(27-17-23(2)19-35-20-27)13-14-28(29)31(33)37-38-34/h9-14,17-20,22,38H,4-8,15-16,21,34H2,1-3H3,(H2,33,37)/b36-30+
InChIKeyBNCPWUCMLZBQIN-FMIFUCRQSA-N
MW539.73 g/mol
LogP5.69
Rot. Bonds11

About N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide

N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide (PubChem CID 145432749) has the molecular formula C32H41N7O and a molecular weight of 539.73 g/mol. Its IUPAC name is N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide
PubChem CID145432749
Molecular FormulaC32H41N7O
Molecular Weight539.73 g/mol
Exact Mass539.34
IUPAC NameN-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide
SMILESCCCC/C(=N\C1(C)CCCC1)N(C=O)Cc1ccc(-c2cc(-c3cncc(C)c3)ccc2/C(N)=N/NN)cc1
InChIInChI=1S/C32H41N7O/c1-4-5-8-30(36-32(3)15-6-7-16-32)39(22-40)21-24-9-11-25(12-10-24)29-18-26(27-17-23(2)19-35-20-27)13-14-28(29)31(33)37-38-34/h9-14,17-20,22,38H,4-8,15-16,21,34H2,1-3H3,(H2,33,37)/b36-30+
InChIKeyBNCPWUCMLZBQIN-FMIFUCRQSA-N
XLogP5.69
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[(2-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide
CID 88170690
N-[N'-[(4-fluoro-3-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide
CID 88170838
N-[N'-[(3-fluoro-5-pyridin-3-ylphenyl)-phenylmethyl]carbamimidoyl]-N-methylformamide
CID 88924634
3-(3-propan-2-ylphenyl)-4-[(4-pyridin-3-ylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 68868371
N'-[N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-C-(2-methyl-6-phenylphenyl)carbonimidoyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyridine-3-carboximidamide
CID 126518777
N'-amino-2-[5-[[5-butyl-3-(2,6-dimethylphenyl)-2-oxoimidazol-1-yl]methyl]-2-pyridinyl]benzenecarboximidamide
CID 141809954
N'-amino-2-[5-[[5-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-pyridinyl]benzenecarboximidamide
CID 141809966
N'-amino-3-[4-[1-(3,5-dibutyl-2-oxoimidazol-1-yl)ethyl]phenyl]pyridine-4-carboximidamide
CID 141855737
N-[[6-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-3-pyridinyl]methyl]-N-[(Z)-1-(2-tert-butyl-N-methylanilino)hex-1-en-2-yl]formamide;methanamine
CID 141856279
N-[[6-[2-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-3-pyridinyl]methyl]-N-[(Z)-1-[butyl(methyl)amino]hex-1-en-2-yl]formamide
CID 141856305
N'-amino-2-[5-[[5-butyl-3-(2,6-diethylphenyl)-2-oxoimidazol-1-yl]methyl]-2-pyridinyl]benzenecarboximidamide
CID 141856412
N'-amino-5-methyl-2-(5-methyl-2-pyridinyl)benzenecarboximidamide;N'-(1-aminopentyl)-2-methylbenzenecarboximidamide
CID 141856438

Frequently Asked Questions

What is the IUPAC name of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide?
The IUPAC name of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide (CID 145432749) is N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide.
What is the SMILES notation for N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide?
The canonical SMILES for N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide is CCCC/C(=N\C1(C)CCCC1)N(C=O)Cc1ccc(-c2cc(-c3cncc(C)c3)ccc2/C(N)=N/NN)cc1.
What is the InChIKey of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide?
The InChIKey is BNCPWUCMLZBQIN-FMIFUCRQSA-N. The full InChI is InChI=1S/C32H41N7O/c1-4-5-8-30(36-32(3)15-6-7-16-32)39(22-40)21-24-9-11-25(12-10-24)29-18-26(27-17-23(2)19-35-20-27)13-14-28(29)31(33)37-38-34/h9-14,17-20,22,38H,4-8,15-16,21,34H2,1-3H3,(H2,33,37)/b36-30+.
What are the key properties of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide?
N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide has a molecular weight of 539.73 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]-5-(5-methyl-3-pyridinyl)phenyl]phenyl]methyl]formamide is sourced from PubChem (CID 145432749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).