N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride

C16H25ClN2O3 — CID 154911557

IUPACN-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)C2CCCNCC2)cc1OC.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-20-14-6-5-12(10-15(14)21-2)11-18-16(19)13-4-3-8-17-9-7-13;/h5-6,10,13,17H,3-4,7-9,11H2,1-2H3,(H,18,19);1H
InChIKeyFWMTURLYDXDEDH-UHFFFAOYSA-N
MW328.84 g/mol
LogP2.13
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride

N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride (PubChem CID 154911557) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
PubChem CID154911557
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)C2CCCNCC2)cc1OC.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-20-14-6-5-12(10-15(14)21-2)11-18-16(19)13-4-3-8-17-9-7-13;/h5-6,10,13,17H,3-4,7-9,11H2,1-2H3,(H,18,19);1H
InChIKeyFWMTURLYDXDEDH-UHFFFAOYSA-N
XLogP2.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
CID 125447240
N-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 82133842
N-[(4-butoxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119284599
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
4-N-cyclopropyl-1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144703
N-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119263557
N-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 110781731
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
(2S,4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120632254
N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111200375
N-[(3-amino-4-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 60972239

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride (CID 154911557) is N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride is COc1ccc(CNC(=O)C2CCCNCC2)cc1OC.Cl.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride?
The InChIKey is FWMTURLYDXDEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-20-14-6-5-12(10-15(14)21-2)11-18-16(19)13-4-3-8-17-9-7-13;/h5-6,10,13,17H,3-4,7-9,11H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride?
N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride is sourced from PubChem (CID 154911557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).