2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid

C15H17N3O3 — CID 62823914

IUPAC2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESN#Cc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C15H17N3O3/c16-10-12-2-4-13(5-3-12)15(21)18-7-1-6-17(8-9-18)11-14(19)20/h2-5H,1,6-9,11H2,(H,19,20)
InChIKeyGTNWLSLEJUTGFI-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.79
Rot. Bonds3

About 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823914) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823914
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
SMILESN#Cc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C15H17N3O3/c16-10-12-2-4-13(5-3-12)15(21)18-7-1-6-17(8-9-18)11-14(19)20/h2-5H,1,6-9,11H2,(H,19,20)
InChIKeyGTNWLSLEJUTGFI-UHFFFAOYSA-N
XLogP0.79
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
CID 43522193
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 9021763
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
2-[4-(4-carbamoylbenzoyl)piperazin-1-yl]acetic acid
CID 43521327
2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
2-(4-benzoylpiperazin-1-yl)-N-(4-cyanophenyl)acetamide
CID 9223598
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid (CID 62823914) is 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid is N#Cc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GTNWLSLEJUTGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-10-12-2-4-13(5-3-12)15(21)18-7-1-6-17(8-9-18)11-14(19)20/h2-5H,1,6-9,11H2,(H,19,20).
What are the key properties of 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).