1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone

C16H24N2O — CID 131729150

IUPAC1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](C)[C@H](NCc2ccccc2)CC1
InChIInChI=1S/C16H24N2O/c1-13-8-10-18(14(2)19)11-9-16(13)17-12-15-6-4-3-5-7-15/h3-7,13,16-17H,8-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyAFAJGZZWRXWBQM-XJKSGUPXSA-N
MW260.38 g/mol
LogP2.42
Rot. Bonds3

About 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone

1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone (PubChem CID 131729150) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
PubChem CID131729150
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](C)[C@H](NCc2ccccc2)CC1
InChIInChI=1S/C16H24N2O/c1-13-8-10-18(14(2)19)11-9-16(13)17-12-15-6-4-3-5-7-15/h3-7,13,16-17H,8-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyAFAJGZZWRXWBQM-XJKSGUPXSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
(3S,4R)-4-(benzylamino)piperidine-1,3-dicarboxylic acid
CID 90844660
1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093520
(3R,4S)-4-(benzylamino)-3-hydroxypiperidine-1-carboxylic acid;hydrochloride
CID 67928795
1-[3-(benzylamino)piperidin-1-yl]ethanone
CID 83993665
1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093572
1-[(3R,4R)-3-ethyl-4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethanone
CID 96996485
N-benzyl-5-methylazepan-4-amine
CID 174634749
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
(3S,4R)-4-(benzylamino)-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
CID 68515222
1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone
CID 97097630
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone?
The IUPAC name of 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone (CID 131729150) is 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone?
The canonical SMILES for 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone is CC(=O)N1CC[C@H](C)[C@H](NCc2ccccc2)CC1.
What is the InChIKey of 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone?
The InChIKey is AFAJGZZWRXWBQM-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-8-10-18(14(2)19)11-9-16(13)17-12-15-6-4-3-5-7-15/h3-7,13,16-17H,8-12H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone?
1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone has a molecular weight of 260.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone is sourced from PubChem (CID 131729150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).