4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide

C34H48N6O6 — CID 66781431

IUPAC4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide
SMILESNC(=O)CCCCC(=O)N1CCCCCC1.NC(=O)c1ccc(C(=O)N2CCCCCC2)cc1.NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C14H18N2O2.C12H22N2O2.C8H8N2O2/c15-13(17)11-5-7-12(8-6-11)14(18)16-9-3-1-2-4-10-16;13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14;9-7(11)5-2-1-3-6(4-5)8(10)12/h5-8H,1-4,9-10H2,(H2,15,17);1-10H2,(H2,13,15);1-4H,(H2,9,11)(H2,10,12)
InChIKeyDLXVFOCAFPKXTA-UHFFFAOYSA-N
MW636.79 g/mol
LogP3.12
Rot. Bonds9

About 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide

4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide (PubChem CID 66781431) has the molecular formula C34H48N6O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide
PubChem CID66781431
Molecular FormulaC34H48N6O6
Molecular Weight636.79 g/mol
Exact Mass636.36
IUPAC Name4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide
SMILESNC(=O)CCCCC(=O)N1CCCCCC1.NC(=O)c1ccc(C(=O)N2CCCCCC2)cc1.NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C14H18N2O2.C12H22N2O2.C8H8N2O2/c15-13(17)11-5-7-12(8-6-11)14(18)16-9-3-1-2-4-10-16;13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14;9-7(11)5-2-1-3-6(4-5)8(10)12/h5-8H,1-4,9-10H2,(H2,15,17);1-10H2,(H2,13,15);1-4H,(H2,9,11)(H2,10,12)
InChIKeyDLXVFOCAFPKXTA-UHFFFAOYSA-N
XLogP3.12
TPSA212.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(azepane-1-carbonyl)benzamide;hexanediamide
CID 66769264
4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 22001051
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
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-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
8-(azonan-1-yl)-8-oxooctanamide
CID 54569305
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
7-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]heptan-1-one
CID 119710558

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide?
The IUPAC name of 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide (CID 66781431) is 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide?
The canonical SMILES for 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide is NC(=O)CCCCC(=O)N1CCCCCC1.NC(=O)c1ccc(C(=O)N2CCCCCC2)cc1.NC(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide?
The InChIKey is DLXVFOCAFPKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C12H22N2O2.C8H8N2O2/c15-13(17)11-5-7-12(8-6-11)14(18)16-9-3-1-2-4-10-16;13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14;9-7(11)5-2-1-3-6(4-5)8(10)12/h5-8H,1-4,9-10H2,(H2,15,17);1-10H2,(H2,13,15);1-4H,(H2,9,11)(H2,10,12).
What are the key properties of 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide?
4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide has a molecular weight of 636.79 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide is sourced from PubChem (CID 66781431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).