N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide

C21H26N2O4 — CID 42920543

IUPACN-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide
SMILESCOc1ccc(C2CCCCCN2C(=O)CCNC(=O)c2ccco2)cc1
InChIInChI=1S/C21H26N2O4/c1-26-17-10-8-16(9-11-17)18-6-3-2-4-14-23(18)20(24)12-13-22-21(25)19-7-5-15-27-19/h5,7-11,15,18H,2-4,6,12-14H2,1H3,(H,22,25)
InChIKeyXSDDJZQKONCSGG-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.55
Rot. Bonds6

About N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide

N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide (PubChem CID 42920543) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide
PubChem CID42920543
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC NameN-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide
SMILESCOc1ccc(C2CCCCCN2C(=O)CCNC(=O)c2ccco2)cc1
InChIInChI=1S/C21H26N2O4/c1-26-17-10-8-16(9-11-17)18-6-3-2-4-14-23(18)20(24)12-13-22-21(25)19-7-5-15-27-19/h5,7-11,15,18H,2-4,6,12-14H2,1H3,(H,22,25)
InChIKeyXSDDJZQKONCSGG-UHFFFAOYSA-N
XLogP3.55
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 31797256
N-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]furan-2-carboxamide
CID 51318960
N-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 42920541
methyl 1-[3-(furan-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 43409956
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
[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51930904
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
N-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 46410154

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide (CID 42920543) is N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide is COc1ccc(C2CCCCCN2C(=O)CCNC(=O)c2ccco2)cc1.
What is the InChIKey of N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide?
The InChIKey is XSDDJZQKONCSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-17-10-8-16(9-11-17)18-6-3-2-4-14-23(18)20(24)12-13-22-21(25)19-7-5-15-27-19/h5,7-11,15,18H,2-4,6,12-14H2,1H3,(H,22,25).
What are the key properties of N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide?
N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 42920543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).