1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea

C23H26N4O3 — CID 146632599

IUPAC1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea
SMILESCOc1ccccc1-c1cc(C)cc(OCc2c(C)cccc2N(N)C(=O)NN)c1
InChIInChI=1S/C23H26N4O3/c1-15-11-17(19-8-4-5-10-22(19)29-3)13-18(12-15)30-14-20-16(2)7-6-9-21(20)27(25)23(28)26-24/h4-13H,14,24-25H2,1-3H3,(H,26,28)
InChIKeyWCNLTWUBMUELGR-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.82
Rot. Bonds6

About 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea

1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea (PubChem CID 146632599) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea
PubChem CID146632599
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea
SMILESCOc1ccccc1-c1cc(C)cc(OCc2c(C)cccc2N(N)C(=O)NN)c1
InChIInChI=1S/C23H26N4O3/c1-15-11-17(19-8-4-5-10-22(19)29-3)13-18(12-15)30-14-20-16(2)7-6-9-21(20)27(25)23(28)26-24/h4-13H,14,24-25H2,1-3H3,(H,26,28)
InChIKeyWCNLTWUBMUELGR-UHFFFAOYSA-N
XLogP3.82
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
CID 146633001
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea
CID 144784940
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
CID 146632197
1,3-diamino-1-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea
CID 144785152
1-[2-[[3-(4-chlorophenyl)-5-methylphenoxy]methyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
CID 144739226
1-[2-[[4-methoxy-3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-1-methylhydrazine
CID 146632139
1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 146632114
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea (CID 146632599) is 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea is COc1ccccc1-c1cc(C)cc(OCc2c(C)cccc2N(N)C(=O)NN)c1.
What is the InChIKey of 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea?
The InChIKey is WCNLTWUBMUELGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-11-17(19-8-4-5-10-22(19)29-3)13-18(12-15)30-14-20-16(2)7-6-9-21(20)27(25)23(28)26-24/h4-13H,14,24-25H2,1-3H3,(H,26,28).
What are the key properties of 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea?
1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea has a molecular weight of 406.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea is sourced from PubChem (CID 146632599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).