3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide

C16H25N3O — CID 104689056

IUPAC3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide
SMILESCCC1CCCCCN1Cc1ccc(C(N)=O)cc1N
InChIInChI=1S/C16H25N3O/c1-2-14-6-4-3-5-9-19(14)11-13-8-7-12(16(18)20)10-15(13)17/h7-8,10,14H,2-6,9,11,17H2,1H3,(H2,18,20)
InChIKeyVPZLWIFVEAQZIL-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.52
Rot. Bonds4

About 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide

3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide (PubChem CID 104689056) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide
PubChem CID104689056
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide
SMILESCCC1CCCCCN1Cc1ccc(C(N)=O)cc1N
InChIInChI=1S/C16H25N3O/c1-2-14-6-4-3-5-9-19(14)11-13-8-7-12(16(18)20)10-15(13)17/h7-8,10,14H,2-6,9,11,17H2,1H3,(H2,18,20)
InChIKeyVPZLWIFVEAQZIL-UHFFFAOYSA-N
XLogP2.52
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]benzamide
CID 82167845
ethyl 3-amino-4-[(2-ethylpiperidin-1-yl)methyl]benzoate
CID 82165894
3-amino-4-[(2-ethylpiperidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 82167860
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
3-amino-4-ethylbenzamide
CID 19977641
3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
CID 66261343
3-amino-4-[(4-hydroxypiperidin-1-yl)methyl]benzamide
CID 43375553
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
CID 113441793
[2-[(2-ethylazepan-1-yl)methyl]-5-fluorophenyl]methanamine
CID 104689110
3-amino-4-[(4-tert-butylpiperidin-1-yl)methyl]benzamide
CID 62089139
2-[(2-ethylpiperidin-1-yl)methyl]-5-fluorobenzenecarbothioamide
CID 63292628
3-[(2-ethylpiperidin-1-yl)methyl]furan-2-carbohydrazide
CID 63572129

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide?
The IUPAC name of 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide (CID 104689056) is 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide?
The canonical SMILES for 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide is CCC1CCCCCN1Cc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide?
The InChIKey is VPZLWIFVEAQZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-2-14-6-4-3-5-9-19(14)11-13-8-7-12(16(18)20)10-15(13)17/h7-8,10,14H,2-6,9,11,17H2,1H3,(H2,18,20).
What are the key properties of 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide?
3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide has a molecular weight of 275.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide is sourced from PubChem (CID 104689056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).