2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide

C16H25N3O2 — CID 116640393

IUPAC2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2CCCCCC2CN)c1
InChIInChI=1S/C16H25N3O2/c1-21-15-8-5-6-13(10-15)18-16(20)12-19-9-4-2-3-7-14(19)11-17/h5-6,8,10,14H,2-4,7,9,11-12,17H2,1H3,(H,18,20)
InChIKeyOJTDGWKQDHGPIP-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.84
Rot. Bonds5

About 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide

2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 116640393) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID116640393
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2CCCCCC2CN)c1
InChIInChI=1S/C16H25N3O2/c1-21-15-8-5-6-13(10-15)18-16(20)12-19-9-4-2-3-7-14(19)11-17/h5-6,8,10,14H,2-4,7,9,11-12,17H2,1H3,(H,18,20)
InChIKeyOJTDGWKQDHGPIP-UHFFFAOYSA-N
XLogP1.84
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 62046860
2-(2-formylpiperidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 62654790
2-[2-(aminomethyl)piperidin-1-yl]-N-phenylacetamide
CID 43186987
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
2-[2-(aminomethyl)pyrrolidin-1-yl]-N-(3-ethylphenyl)acetamide;hydrochloride
CID 119927202
2-(aminomethyl)-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63765209
2-[2-(2-aminoethyl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 63759527
2-[3-(aminomethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide;hydrochloride
CID 119915580
N-(3-aminophenyl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 43266229
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(3-methoxyphenyl)acetamide
CID 55864033
1-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370579
2-[(2S)-2-ethylpiperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 129380241

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide (CID 116640393) is 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2CCCCCC2CN)c1.
What is the InChIKey of 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is OJTDGWKQDHGPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-21-15-8-5-6-13(10-15)18-16(20)12-19-9-4-2-3-7-14(19)11-17/h5-6,8,10,14H,2-4,7,9,11-12,17H2,1H3,(H,18,20).
What are the key properties of 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide?
2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 291.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)azepan-1-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 116640393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).