N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide

C18H29N3O — CID 97092572

IUPACN-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1CC[C@@H](C)N(Cc2ccccc2)CC1
InChIInChI=1S/C18H29N3O/c1-16-9-12-20(11-6-10-19-17(2)22)13-14-21(16)15-18-7-4-3-5-8-18/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,19,22)/t16-/m1/s1
InChIKeyYAOFVBFGWVZMGH-MRXNPFEDSA-N
MW303.45 g/mol
LogP2.11
Rot. Bonds6

About N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide

N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide (PubChem CID 97092572) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide
PubChem CID97092572
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC NameN-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1CC[C@@H](C)N(Cc2ccccc2)CC1
InChIInChI=1S/C18H29N3O/c1-16-9-12-20(11-6-10-19-17(2)22)13-14-21(16)15-18-7-4-3-5-8-18/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,19,22)/t16-/m1/s1
InChIKeyYAOFVBFGWVZMGH-MRXNPFEDSA-N
XLogP2.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

4,11-dibenzyl-1,5,8,12-tetramethyl-1,4,8,11-tetrazacyclotetradecane
CID 101436229
N-[3-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]propyl]acetamide
CID 47410070
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
CID 18430905
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
CID 119897008
6-acetamido-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]hexanamide
CID 47036113
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 9051599
(2S)-1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-2,3-dihydroindole-2-carboxamide
CID 92765074
1-benzyl-N-(3-piperazin-1-ylpropyl)piperidine-2-carboxamide;dihydrochloride
CID 119393584
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide (CID 97092572) is N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide is CC(=O)NCCCN1CC[C@@H](C)N(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide?
The InChIKey is YAOFVBFGWVZMGH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O/c1-16-9-12-20(11-6-10-19-17(2)22)13-14-21(16)15-18-7-4-3-5-8-18/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,19,22)/t16-/m1/s1.
What are the key properties of N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide?
N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide has a molecular weight of 303.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]propyl]acetamide is sourced from PubChem (CID 97092572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).