4-amino-1-benzoylazepane-3-carbaldehyde

C14H18N2O2 — CID 174444263

IUPAC4-amino-1-benzoylazepane-3-carbaldehyde
SMILESNC1CCCN(C(=O)c2ccccc2)CC1C=O
InChIInChI=1S/C14H18N2O2/c15-13-7-4-8-16(9-12(13)10-17)14(18)11-5-2-1-3-6-11/h1-3,5-6,10,12-13H,4,7-9,15H2
InChIKeyUDSCIIHXRJDCSH-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.07
Rot. Bonds2

About 4-amino-1-benzoylazepane-3-carbaldehyde

4-amino-1-benzoylazepane-3-carbaldehyde (PubChem CID 174444263) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-amino-1-benzoylazepane-3-carbaldehyde.

Molecular Properties

Compound Name4-amino-1-benzoylazepane-3-carbaldehyde
PubChem CID174444263
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-amino-1-benzoylazepane-3-carbaldehyde
SMILESNC1CCCN(C(=O)c2ccccc2)CC1C=O
InChIInChI=1S/C14H18N2O2/c15-13-7-4-8-16(9-12(13)10-17)14(18)11-5-2-1-3-6-11/h1-3,5-6,10,12-13H,4,7-9,15H2
InChIKeyUDSCIIHXRJDCSH-UHFFFAOYSA-N
XLogP1.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoropiperidin-1-yl)-phenylmethanone
CID 167717341
1-benzoylpiperidine-3-carbonyl chloride
CID 15718173
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
(3-aminopiperidin-1-yl)-(4-phenylphenyl)methanone;hydrochloride
CID 119381362
(2-aminocyclopentyl)-(4-benzoylpiperazin-1-yl)methanone
CID 119683412
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-benzoylpiperidine-3-sulfonyl chloride
CID 75480400
(3-aminopiperidin-1-yl)-(4-phenoxyphenyl)methanone
CID 119377677
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
sodium 1-benzoylpiperidine-3-sulfinate
CID 165454380
phenyl-(3-pyrrolidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 75474346
phenyl-(3-prop-2-enoxypiperidin-1-yl)methanone
CID 42656385

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzoylazepane-3-carbaldehyde?
The IUPAC name of 4-amino-1-benzoylazepane-3-carbaldehyde (CID 174444263) is 4-amino-1-benzoylazepane-3-carbaldehyde.
What is the SMILES notation for 4-amino-1-benzoylazepane-3-carbaldehyde?
The canonical SMILES for 4-amino-1-benzoylazepane-3-carbaldehyde is NC1CCCN(C(=O)c2ccccc2)CC1C=O.
What is the InChIKey of 4-amino-1-benzoylazepane-3-carbaldehyde?
The InChIKey is UDSCIIHXRJDCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-13-7-4-8-16(9-12(13)10-17)14(18)11-5-2-1-3-6-11/h1-3,5-6,10,12-13H,4,7-9,15H2.
What are the key properties of 4-amino-1-benzoylazepane-3-carbaldehyde?
4-amino-1-benzoylazepane-3-carbaldehyde has a molecular weight of 246.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzoylazepane-3-carbaldehyde is sourced from PubChem (CID 174444263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).