4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one

C27H41N5O — CID 135138862

IUPAC4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C)cc1CN1CCCN(C)C(=O)C1
InChIInChI=1S/C27H41N5O/c1-18-9-10-20(15-21(18)16-32-14-8-13-30(6)24(33)17-32)25(27(3,4)5)22-11-12-23(31(7)29)26(28)19(22)2/h9-12,15,25H,8,13-14,16-17,28-29H2,1-7H3
InChIKeyOCTHXNVMPKBBGL-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.04
Rot. Bonds5

About 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one

4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 135138862) has the molecular formula C27H41N5O and a molecular weight of 451.66 g/mol. Its IUPAC name is 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one
PubChem CID135138862
Molecular FormulaC27H41N5O
Molecular Weight451.66 g/mol
Exact Mass451.33
IUPAC Name4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one
SMILESCc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C)cc1CN1CCCN(C)C(=O)C1
InChIInChI=1S/C27H41N5O/c1-18-9-10-20(15-21(18)16-32-14-8-13-30(6)24(33)17-32)25(27(3,4)5)22-11-12-23(31(7)29)26(28)19(22)2/h9-12,15,25H,8,13-14,16-17,28-29H2,1-7H3
InChIKeyOCTHXNVMPKBBGL-UHFFFAOYSA-N
XLogP4.04
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one (CID 135138862) is 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one is Cc1ccc(C(c2ccc(N(C)N)c(N)c2C)C(C)(C)C)cc1CN1CCCN(C)C(=O)C1.
What is the InChIKey of 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is OCTHXNVMPKBBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O/c1-18-9-10-20(15-21(18)16-32-14-8-13-30(6)24(33)17-32)25(27(3,4)5)22-11-12-23(31(7)29)26(28)19(22)2/h9-12,15,25H,8,13-14,16-17,28-29H2,1-7H3.
What are the key properties of 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one?
4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 451.66 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-2,2-dimethylpropyl]-2-methylphenyl]methyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 135138862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).