3-(azepane-1-carbonyl)benzamide;hexanediamide

C20H30N4O4 — CID 66769264

IUPAC3-(azepane-1-carbonyl)benzamide;hexanediamide
SMILESNC(=O)CCCCC(N)=O.NC(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H18N2O2.C6H12N2O2/c15-13(17)11-6-5-7-12(10-11)14(18)16-8-3-1-2-4-9-16;7-5(9)3-1-2-4-6(8)10/h5-7,10H,1-4,8-9H2,(H2,15,17);1-4H2,(H2,7,9)(H2,8,10)
InChIKeyVUYTUACJBFGBSR-UHFFFAOYSA-N
MW390.48 g/mol
LogP1.32
Rot. Bonds7

About 3-(azepane-1-carbonyl)benzamide;hexanediamide

3-(azepane-1-carbonyl)benzamide;hexanediamide (PubChem CID 66769264) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)benzamide;hexanediamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)benzamide;hexanediamide
PubChem CID66769264
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Name3-(azepane-1-carbonyl)benzamide;hexanediamide
SMILESNC(=O)CCCCC(N)=O.NC(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H18N2O2.C6H12N2O2/c15-13(17)11-6-5-7-12(10-11)14(18)16-8-3-1-2-4-9-16;7-5(9)3-1-2-4-6(8)10/h5-7,10H,1-4,8-9H2,(H2,15,17);1-4H2,(H2,7,9)(H2,8,10)
InChIKeyVUYTUACJBFGBSR-UHFFFAOYSA-N
XLogP1.32
TPSA149.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(azepane-1-carbonyl)benzamide;hexanamide
CID 70232811
3-(azecane-1-carbonyl)benzamide
CID 66696565
3-(azacyclotridecane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 66718983
4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide
CID 66781431
3-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;5,6,7,8,9,10-hexahydrobenzo[8]annulene-1,4-dicarboxamide
CID 66925902
4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 22001051
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)benzamide;hexanediamide?
The IUPAC name of 3-(azepane-1-carbonyl)benzamide;hexanediamide (CID 66769264) is 3-(azepane-1-carbonyl)benzamide;hexanediamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)benzamide;hexanediamide?
The canonical SMILES for 3-(azepane-1-carbonyl)benzamide;hexanediamide is NC(=O)CCCCC(N)=O.NC(=O)c1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)benzamide;hexanediamide?
The InChIKey is VUYTUACJBFGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C6H12N2O2/c15-13(17)11-6-5-7-12(10-11)14(18)16-8-3-1-2-4-9-16;7-5(9)3-1-2-4-6(8)10/h5-7,10H,1-4,8-9H2,(H2,15,17);1-4H2,(H2,7,9)(H2,8,10).
What are the key properties of 3-(azepane-1-carbonyl)benzamide;hexanediamide?
3-(azepane-1-carbonyl)benzamide;hexanediamide has a molecular weight of 390.48 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)benzamide;hexanediamide is sourced from PubChem (CID 66769264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).