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

C21H27N3O2 — CID 97206528

IUPAC(2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1ccc([C@H](C(=O)O)N2CCCN(Cc3ccncc3)CC2)cc1C
InChIInChI=1S/C21H27N3O2/c1-16-4-5-19(14-17(16)2)20(21(25)26)24-11-3-10-23(12-13-24)15-18-6-8-22-9-7-18/h4-9,14,20H,3,10-13,15H2,1-2H3,(H,25,26)/t20-/m1/s1
InChIKeyRZZOCEDUQUMIBS-HXUWFJFHSA-N
MW353.47 g/mol
LogP3.03
Rot. Bonds5

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

(2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 97206528) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID97206528
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1ccc([C@H](C(=O)O)N2CCCN(Cc3ccncc3)CC2)cc1C
InChIInChI=1S/C21H27N3O2/c1-16-4-5-19(14-17(16)2)20(21(25)26)24-11-3-10-23(12-13-24)15-18-6-8-22-9-7-18/h4-9,14,20H,3,10-13,15H2,1-2H3,(H,25,26)/t20-/m1/s1
InChIKeyRZZOCEDUQUMIBS-HXUWFJFHSA-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

(2S)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97199080
2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72870554
2-(3-ethoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72916964
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
2-(2,3-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72889179
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
CID 97070928
(2R)-2-piperidin-1-yl-2-pyridin-4-ylacetic acid
CID 95359616
(2S)-2-(2,5-dimethylphenyl)-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97193696
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55505861
3-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 43253284
2-(1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 42649273

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of (2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid (CID 97206528) is (2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid is Cc1ccc([C@H](C(=O)O)N2CCCN(Cc3ccncc3)CC2)cc1C.
What is the InChIKey of (2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is RZZOCEDUQUMIBS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-4-5-19(14-17(16)2)20(21(25)26)24-11-3-10-23(12-13-24)15-18-6-8-22-9-7-18/h4-9,14,20H,3,10-13,15H2,1-2H3,(H,25,26)/t20-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
(2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-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 (2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 97206528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).