N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride

C17H29Cl2N3O — CID 119892130

IUPACN-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1cccc(N2CCCCCC2)c1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-18-11-7-10-17(21)19-15-8-6-9-16(14-15)20-12-4-2-3-5-13-20;;/h6,8-9,14,18H,2-5,7,10-13H2,1H3,(H,19,21);2*1H
InChIKeyMOCWSKWIOLJWRQ-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.85
Rot. Bonds6

About N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride

N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119892130) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
PubChem CID119892130
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC NameN-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1cccc(N2CCCCCC2)c1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-18-11-7-10-17(21)19-15-8-6-9-16(14-15)20-12-4-2-3-5-13-20;;/h6,8-9,14,18H,2-5,7,10-13H2,1H3,(H,19,21);2*1H
InChIKeyMOCWSKWIOLJWRQ-UHFFFAOYSA-N
XLogP3.85
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride 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-(methylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 54862533
4-(propan-2-ylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 60928577
N-[3-(azepan-1-yl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704662
N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119870392
2-(methylamino)-N-(3-pyrrolidin-1-ylphenyl)acetamide
CID 54862520
3-acetamido-N-(3-piperidin-1-ylphenyl)propanamide
CID 110426221
7-amino-N-[3-(azepan-1-yl)phenyl]heptanamide
CID 119892117
4-(methylamino)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]butanamide;hydrochloride
CID 119692821
5-bromo-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 114014794
4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
2-chloro-N-(3-piperidin-1-ylphenyl)acetamide
CID 43822445
4-amino-N-[3-(azepan-1-yl)phenyl]pentanamide
CID 120565751

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride (CID 119892130) is N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride is CNCCCC(=O)Nc1cccc(N2CCCCCC2)c1.Cl.Cl.
What is the InChIKey of N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is MOCWSKWIOLJWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-18-11-7-10-17(21)19-15-8-6-9-16(14-15)20-12-4-2-3-5-13-20;;/h6,8-9,14,18H,2-5,7,10-13H2,1H3,(H,19,21);2*1H.
What are the key properties of N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride?
N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119892130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).