2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

C21H27N3O2 — CID 72889179

IUPAC2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cccc(C(C(=O)O)N2CCCN(Cc3cccnc3)CC2)c1C
InChIInChI=1S/C21H27N3O2/c1-16-6-3-8-19(17(16)2)20(21(25)26)24-11-5-10-23(12-13-24)15-18-7-4-9-22-14-18/h3-4,6-9,14,20H,5,10-13,15H2,1-2H3,(H,25,26)
InChIKeyWZFKJCVPKPXYQQ-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.03
Rot. Bonds5

About 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 72889179) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID72889179
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1cccc(C(C(=O)O)N2CCCN(Cc3cccnc3)CC2)c1C
InChIInChI=1S/C21H27N3O2/c1-16-6-3-8-19(17(16)2)20(21(25)26)24-11-5-10-23(12-13-24)15-18-7-4-9-22-14-18/h3-4,6-9,14,20H,5,10-13,15H2,1-2H3,(H,25,26)
InChIKeyWZFKJCVPKPXYQQ-UHFFFAOYSA-N
XLogP3.03
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97204701
(2S)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97199080
2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72932556
(2R)-2-(2-methylsulfanylphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97193072
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97207767
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
(2R)-2-[4-(hydroxymethyl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97210143
3-[carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-6-carboxylic acid
CID 45495264
3-[(R)-carboxy-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-methylindole-5-carboxylic acid
CID 51718775
N-(2,3-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149203
(2S)-2-[4-(2-cyanopropan-2-yl)phenyl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97206132
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid (CID 72889179) is 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid is Cc1cccc(C(C(=O)O)N2CCCN(Cc3cccnc3)CC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is WZFKJCVPKPXYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-6-3-8-19(17(16)2)20(21(25)26)24-11-5-10-23(12-13-24)15-18-7-4-9-22-14-18/h3-4,6-9,14,20H,5,10-13,15H2,1-2H3,(H,25,26).
What are the key properties of 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 353.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 72889179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).