(3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one

C19H32N2O3 — CID 97232737

IUPAC(3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one
SMILESCc1cc([C@@](C)(O)CN[C@@H](C)CC(=O)N2CCCCCC2)c(C)o1
InChIInChI=1S/C19H32N2O3/c1-14(11-18(22)21-9-7-5-6-8-10-21)20-13-19(4,23)17-12-15(2)24-16(17)3/h12,14,20,23H,5-11,13H2,1-4H3/t14-,19-/m0/s1
InChIKeyAOHFCWQZFRMTTR-LIRRHRJNSA-N
MW336.48 g/mol
LogP2.87
Rot. Bonds6

About (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one

(3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one (PubChem CID 97232737) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one.

Molecular Properties

Compound Name(3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one
PubChem CID97232737
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name(3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one
SMILESCc1cc([C@@](C)(O)CN[C@@H](C)CC(=O)N2CCCCCC2)c(C)o1
InChIInChI=1S/C19H32N2O3/c1-14(11-18(22)21-9-7-5-6-8-10-21)20-13-19(4,23)17-12-15(2)24-16(17)3/h12,14,20,23H,5-11,13H2,1-4H3/t14-,19-/m0/s1
InChIKeyAOHFCWQZFRMTTR-LIRRHRJNSA-N
XLogP2.87
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one
CID 84588088
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-propan-2-ylpiperidine-2-carboxamide
CID 111479151
N-[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-piperidin-1-ylbutanamide
CID 96570436
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]acetamide
CID 111478975
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-methylcyclopentane-1-carboxamide
CID 71985031
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-4-methylcyclohexane-1-carboxamide
CID 111479183
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-phenylbutanamide
CID 111478844
1-(cyclopropylmethylamino)-2-(2,5-dimethylfuran-3-yl)propan-2-ol
CID 111467688
2-(2,5-dimethylfuran-3-yl)-1-[(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 111755766
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(1-methylpiperidin-4-yl)urea
CID 111463952
1-cyano-N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]cyclohexane-1-carboxamide
CID 111478882
(3R)-1-(azepan-1-yl)-3-[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]butan-1-one
CID 129329485

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one?
The IUPAC name of (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one (CID 97232737) is (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one.
What is the SMILES notation for (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one?
The canonical SMILES for (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one is Cc1cc([C@@](C)(O)CN[C@@H](C)CC(=O)N2CCCCCC2)c(C)o1.
What is the InChIKey of (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one?
The InChIKey is AOHFCWQZFRMTTR-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-14(11-18(22)21-9-7-5-6-8-10-21)20-13-19(4,23)17-12-15(2)24-16(17)3/h12,14,20,23H,5-11,13H2,1-4H3/t14-,19-/m0/s1.
What are the key properties of (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one?
(3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one has a molecular weight of 336.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(azepan-1-yl)-3-[[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]butan-1-one is sourced from PubChem (CID 97232737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).