1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone

C21H33N3O — CID 97093520

IUPAC1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](NCc2ccc(N3CCCCCC3)cc2)[C@H](C)C1
InChIInChI=1S/C21H33N3O/c1-17-16-24(18(2)25)14-11-21(17)22-15-19-7-9-20(10-8-19)23-12-5-3-4-6-13-23/h7-10,17,21-22H,3-6,11-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyWBEGZDSPKJZTFM-DYESRHJHSA-N
MW343.51 g/mol
LogP3.41
Rot. Bonds4

About 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone

1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 97093520) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
PubChem CID97093520
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@@H](NCc2ccc(N3CCCCCC3)cc2)[C@H](C)C1
InChIInChI=1S/C21H33N3O/c1-17-16-24(18(2)25)14-11-21(17)22-15-19-7-9-20(10-8-19)23-12-5-3-4-6-13-23/h7-10,17,21-22H,3-6,11-16H2,1-2H3/t17-,21-/m1/s1
InChIKeyWBEGZDSPKJZTFM-DYESRHJHSA-N
XLogP3.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone 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

1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
CID 131729150
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
2-[(4-piperidin-1-ylphenyl)methylamino]cyclohexan-1-ol
CID 60612219
cyclopropyl-[(3R,4R)-4-[(4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 97024595
1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101122
1-[(3R,4S)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101125
1-[(3R,4R)-3-ethyl-4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethanone
CID 96996485
1-[(3R,4R)-4-[(4-bromophenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 97025004
1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093546
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
1-[(3R,4R)-4-[(5-bromothiophen-2-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093544

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone (CID 97093520) is 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone is CC(=O)N1CC[C@@H](NCc2ccc(N3CCCCCC3)cc2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is WBEGZDSPKJZTFM-DYESRHJHSA-N. The full InChI is InChI=1S/C21H33N3O/c1-17-16-24(18(2)25)14-11-21(17)22-15-19-7-9-20(10-8-19)23-12-5-3-4-6-13-23/h7-10,17,21-22H,3-6,11-16H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone?
1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 343.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97093520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).