4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide

C22H26N4O4 — CID 22001051

IUPAC4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)N2CCCCCC2)cc1.NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C14H18N2O2.C8H8N2O2/c15-13(17)11-5-7-12(8-6-11)14(18)16-9-3-1-2-4-10-16;9-7(11)5-2-1-3-6(4-5)8(10)12/h5-8H,1-4,9-10H2,(H2,15,17);1-4H,(H2,9,11)(H2,10,12)
InChIKeyBUXUAZZRVKAKIY-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.69
Rot. Bonds4

About 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide

4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide (PubChem CID 22001051) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
PubChem CID22001051
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)N2CCCCCC2)cc1.NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C14H18N2O2.C8H8N2O2/c15-13(17)11-5-7-12(8-6-11)14(18)16-9-3-1-2-4-10-16;9-7(11)5-2-1-3-6(4-5)8(10)12/h5-8H,1-4,9-10H2,(H2,15,17);1-4H,(H2,9,11)(H2,10,12)
InChIKeyBUXUAZZRVKAKIY-UHFFFAOYSA-N
XLogP1.69
TPSA149.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(azepane-1-carbonyl)benzamide;6-(azepan-1-yl)-6-oxohexanamide;benzene-1,3-dicarboxamide
CID 66781431
3-(azepane-1-carbonyl)benzamide;hexanediamide
CID 66769264
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
3-(azepane-1-carbonyl)benzamide;hexanamide
CID 70232811
benzene-1,4-dicarboxamide;3-methyl-4-(piperidine-1-carbonyl)benzamide
CID 66934139
4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide?
The IUPAC name of 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide (CID 22001051) is 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide?
The canonical SMILES for 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide is NC(=O)c1ccc(C(=O)N2CCCCCC2)cc1.NC(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide?
The InChIKey is BUXUAZZRVKAKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C8H8N2O2/c15-13(17)11-5-7-12(8-6-11)14(18)16-9-3-1-2-4-10-16;9-7(11)5-2-1-3-6(4-5)8(10)12/h5-8H,1-4,9-10H2,(H2,15,17);1-4H,(H2,9,11)(H2,10,12).
What are the key properties of 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide?
4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide has a molecular weight of 410.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide is sourced from PubChem (CID 22001051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).