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

C14H19N3O3 — CID 106752588

IUPAC2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccn1
InChIInChI=1S/C14H19N3O3/c1-11-9-12(3-4-15-11)14(20)17-6-2-5-16(7-8-17)10-13(18)19/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyBGWHDXUSWMOXCF-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.62
Rot. Bonds3

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

2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 106752588) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID106752588
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccn1
InChIInChI=1S/C14H19N3O3/c1-11-9-12(3-4-15-11)14(20)17-6-2-5-16(7-8-17)10-13(18)19/h3-4,9H,2,5-8,10H2,1H3,(H,18,19)
InChIKeyBGWHDXUSWMOXCF-UHFFFAOYSA-N
XLogP0.62
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 107674849
[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 106754168
2-[4-(3,4-difluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823379
2-[4-(4-chloropyridine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823041
2-[4-(3-bromobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824100
2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823385
2-[4-(6-bromopyridine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 66462658
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
2-[4-(3,5-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823375
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
2-[4-(1,5-dimethylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62824459

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 106752588) is 2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid is Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccn1.
What is the InChIKey of 2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is BGWHDXUSWMOXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11-9-12(3-4-15-11)14(20)17-6-2-5-16(7-8-17)10-13(18)19/h3-4,9H,2,5-8,10H2,1H3,(H,18,19).
What are the key properties of 2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 106752588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).