(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide

C17H26N2O3 — CID 125447240

IUPAC(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCNCC2)cc1OC
InChIInChI=1S/C17H26N2O3/c1-21-15-6-5-13(12-16(15)22-2)7-11-19-17(20)14-4-3-9-18-10-8-14/h5-6,12,14,18H,3-4,7-11H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyHUUSZJONIUPYLM-CQSZACIVSA-N
MW306.41 g/mol
LogP1.75
Rot. Bonds6

About (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide

(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide (PubChem CID 125447240) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
PubChem CID125447240
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCNCC2)cc1OC
InChIInChI=1S/C17H26N2O3/c1-21-15-6-5-13(12-16(15)22-2)7-11-19-17(20)14-4-3-9-18-10-8-14/h5-6,12,14,18H,3-4,7-11H2,1-2H3,(H,19,20)/t14-/m1/s1
InChIKeyHUUSZJONIUPYLM-CQSZACIVSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
CID 154911557
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(piperidine-4-carbonyl)oxamide
CID 108506308
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119263802
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 108538969
methyl 4-[2-(piperidine-4-carbonylamino)ethyl]benzoate
CID 119277519
N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 82130753
N-[2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]ethyl]cyclobutanecarboxamide
CID 113056225
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]cyclobutanecarboxamide
CID 16722816
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18190934

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide?
The IUPAC name of (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide (CID 125447240) is (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide.
What is the SMILES notation for (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide?
The canonical SMILES for (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CCCNCC2)cc1OC.
What is the InChIKey of (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide?
The InChIKey is HUUSZJONIUPYLM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-21-15-6-5-13(12-16(15)22-2)7-11-19-17(20)14-4-3-9-18-10-8-14/h5-6,12,14,18H,3-4,7-11H2,1-2H3,(H,19,20)/t14-/m1/s1.
What are the key properties of (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide?
(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide is sourced from PubChem (CID 125447240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).