(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one

C17H26N2O3 — CID 42563386

IUPAC(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
SMILESCOc1ccc(C[C@H](C)N[C@@H]2CCCCNC2=O)cc1OC
InChIInChI=1S/C17H26N2O3/c1-12(19-14-6-4-5-9-18-17(14)20)10-13-7-8-15(21-2)16(11-13)22-3/h7-8,11-12,14,19H,4-6,9-10H2,1-3H3,(H,18,20)/t12-,14+/m0/s1
InChIKeyXKHRVMPOWQWFPM-GXTWGEPZSA-N
MW306.41 g/mol
LogP1.89
Rot. Bonds6

About (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one

(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one (PubChem CID 42563386) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
PubChem CID42563386
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
SMILESCOc1ccc(C[C@H](C)N[C@@H]2CCCCNC2=O)cc1OC
InChIInChI=1S/C17H26N2O3/c1-12(19-14-6-4-5-9-18-17(14)20)10-13-7-8-15(21-2)16(11-13)22-3/h7-8,11-12,14,19H,4-6,9-10H2,1-3H3,(H,18,20)/t12-,14+/m0/s1
InChIKeyXKHRVMPOWQWFPM-GXTWGEPZSA-N
XLogP1.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one with MolForge

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Related Compounds

3-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]piperidin-2-one
CID 62092846
3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one
CID 54953284
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidine-2-carboxamide
CID 119319806
3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one
CID 43782069
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014
3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 3938018
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]oxan-3-amine
CID 63359784
[2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]cyclopentyl]methanol
CID 103786094
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-1-methylpiperidin-4-amine
CID 43373330
(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
CID 93263397
2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94819772

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one?
The IUPAC name of (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one (CID 42563386) is (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one.
What is the SMILES notation for (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one?
The canonical SMILES for (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one is COc1ccc(C[C@H](C)N[C@@H]2CCCCNC2=O)cc1OC.
What is the InChIKey of (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one?
The InChIKey is XKHRVMPOWQWFPM-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(19-14-6-4-5-9-18-17(14)20)10-13-7-8-15(21-2)16(11-13)22-3/h7-8,11-12,14,19H,4-6,9-10H2,1-3H3,(H,18,20)/t12-,14+/m0/s1.
What are the key properties of (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one?
(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one has a molecular weight of 306.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one is sourced from PubChem (CID 42563386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).