methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate

C18H26N2O4 — CID 95310586

IUPACmethyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)N1CCCCC[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H26N2O4/c1-23-15-9-7-14(8-10-15)16-6-4-3-5-13-20(16)17(21)11-12-19-18(22)24-2/h7-10,16H,3-6,11-13H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyDKNLPASJIPZAKN-INIZCTEOSA-N
MW334.42 g/mol
LogP2.88
Rot. Bonds5

About methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate

methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 95310586) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
PubChem CID95310586
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)N1CCCCC[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H26N2O4/c1-23-15-9-7-14(8-10-15)16-6-4-3-5-13-20(16)17(21)11-12-19-18(22)24-2/h7-10,16H,3-6,11-13H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyDKNLPASJIPZAKN-INIZCTEOSA-N
XLogP2.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 31797256
N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 42920543
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
1-cyclohexyl-3-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]urea
CID 60541219
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
methyl N-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 94160238
N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 42920541

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate (CID 95310586) is methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)N1CCCCC[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is DKNLPASJIPZAKN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-23-15-9-7-14(8-10-15)16-6-4-3-5-13-20(16)17(21)11-12-19-18(22)24-2/h7-10,16H,3-6,11-13H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate?
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 95310586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).