1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride

C23H36ClN3O2 — CID 166600050

IUPAC1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCC(CCCc3ccccc3)CC2)C1.Cl
InChIInChI=1S/C23H35N3O2.ClH/c1-18(27)26-16-21(10-11-22(24)17-26)23(28)25-14-12-20(13-15-25)9-5-8-19-6-3-2-4-7-19;/h2-4,6-7,20-22H,5,8-17,24H2,1H3;1H/t21-,22+;/m1./s1
InChIKeySQVHJHCDIOHMBN-NSLUPJTDSA-N
MW422.01 g/mol
LogP3.26
Rot. Bonds5

About 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride

1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride (PubChem CID 166600050) has the molecular formula C23H36ClN3O2 and a molecular weight of 422.01 g/mol. Its IUPAC name is 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride
PubChem CID166600050
Molecular FormulaC23H36ClN3O2
Molecular Weight422.01 g/mol
Exact Mass421.25
IUPAC Name1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCC(CCCc3ccccc3)CC2)C1.Cl
InChIInChI=1S/C23H35N3O2.ClH/c1-18(27)26-16-21(10-11-22(24)17-26)23(28)25-14-12-20(13-15-25)9-5-8-19-6-3-2-4-7-19;/h2-4,6-7,20-22H,5,8-17,24H2,1H3;1H/t21-,22+;/m1./s1
InChIKeySQVHJHCDIOHMBN-NSLUPJTDSA-N
XLogP3.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.01
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

cyclopropyl-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 86914488
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
phenyl-[4-(3-phenylpropyl)piperidin-1-yl]methanone
CID 168948503
1-[(3S,6R)-3-amino-6-(4-pyridin-4-ylpiperidine-1-carbonyl)azepan-1-yl]ethanone
CID 165420780
2-chloro-1-[4-(3-phenylpropyl)piperidin-1-yl]ethanone
CID 19961796
1-[(3S,6R)-3-amino-6-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)azepan-1-yl]ethanone;dihydrochloride
CID 166600126
1-[4-[2-(2-phenylethyl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 110740943
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
(3R,6S)-1-acetyl-6-amino-N-[(3-phenylmethoxyphenyl)methyl]azepane-3-carboxamide;hydrochloride
CID 166598822
1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
CID 166600288
2-[3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 70767745
2-[(3S)-3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 96579249

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride (CID 166600050) is 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N2CCC(CCCc3ccccc3)CC2)C1.Cl.
What is the InChIKey of 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride?
The InChIKey is SQVHJHCDIOHMBN-NSLUPJTDSA-N. The full InChI is InChI=1S/C23H35N3O2.ClH/c1-18(27)26-16-21(10-11-22(24)17-26)23(28)25-14-12-20(13-15-25)9-5-8-19-6-3-2-4-7-19;/h2-4,6-7,20-22H,5,8-17,24H2,1H3;1H/t21-,22+;/m1./s1.
What are the key properties of 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride?
1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride has a molecular weight of 422.01 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,6R)-3-amino-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]azepan-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 166600050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).