(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione

C30H41N3O2 — CID 87948724

IUPAC(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione
SMILESCCCCCCN1C=CC(=O)N(C)[C@@H](Cc2ccc(-c3cccc(CNCCCC)c3)cc2)C1=O
InChIInChI=1S/C30H41N3O2/c1-4-6-8-9-19-33-20-17-29(34)32(3)28(30(33)35)22-24-13-15-26(16-14-24)27-12-10-11-25(21-27)23-31-18-7-5-2/h10-17,20-21,28,31H,4-9,18-19,22-23H2,1-3H3/t28-/m0/s1
InChIKeyCDPAUYUKVVBPQC-NDEPHWFRSA-N
MW475.68 g/mol
LogP5.55
Rot. Bonds13

About (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione

(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione (PubChem CID 87948724) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione
PubChem CID87948724
Molecular FormulaC30H41N3O2
Molecular Weight475.68 g/mol
Exact Mass475.32
IUPAC Name(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione
SMILESCCCCCCN1C=CC(=O)N(C)[C@@H](Cc2ccc(-c3cccc(CNCCCC)c3)cc2)C1=O
InChIInChI=1S/C30H41N3O2/c1-4-6-8-9-19-33-20-17-29(34)32(3)28(30(33)35)22-24-13-15-26(16-14-24)27-12-10-11-25(21-27)23-31-18-7-5-2/h10-17,20-21,28,31H,4-9,18-19,22-23H2,1-3H3/t28-/m0/s1
InChIKeyCDPAUYUKVVBPQC-NDEPHWFRSA-N
XLogP5.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione 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 (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione?
The IUPAC name of (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione (CID 87948724) is (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione.
What is the SMILES notation for (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione?
The canonical SMILES for (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione is CCCCCCN1C=CC(=O)N(C)[C@@H](Cc2ccc(-c3cccc(CNCCCC)c3)cc2)C1=O.
What is the InChIKey of (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione?
The InChIKey is CDPAUYUKVVBPQC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H41N3O2/c1-4-6-8-9-19-33-20-17-29(34)32(3)28(30(33)35)22-24-13-15-26(16-14-24)27-12-10-11-25(21-27)23-31-18-7-5-2/h10-17,20-21,28,31H,4-9,18-19,22-23H2,1-3H3/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione?
(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione has a molecular weight of 475.68 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione is sourced from PubChem (CID 87948724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).