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

C20H24ClN3O3 — CID 72870554

IUPAC2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCN(Cc3ccncc3)CC2)cc1Cl
InChIInChI=1S/C20H24ClN3O3/c1-27-18-4-3-16(13-17(18)21)19(20(25)26)24-10-2-9-23(11-12-24)14-15-5-7-22-8-6-15/h3-8,13,19H,2,9-12,14H2,1H3,(H,25,26)
InChIKeyHOEYEXMNELEOHZ-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.08
Rot. Bonds6

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

2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 72870554) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID72870554
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESCOc1ccc(C(C(=O)O)N2CCCN(Cc3ccncc3)CC2)cc1Cl
InChIInChI=1S/C20H24ClN3O3/c1-27-18-4-3-16(13-17(18)21)19(20(25)26)24-10-2-9-23(11-12-24)14-15-5-7-22-8-6-15/h3-8,13,19H,2,9-12,14H2,1H3,(H,25,26)
InChIKeyHOEYEXMNELEOHZ-UHFFFAOYSA-N
XLogP3.08
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid with MolForge

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Related Compounds

(2R)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97206528
2-(3-ethoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72916964
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetic acid
CID 65026467
(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
1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 17385208
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97207767
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55505861
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55470928
2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 83979811
(2R)-2-(5-methoxy-1H-indol-3-yl)-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 29131018
2-(3,4-dichlorophenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-yl)acetic acid
CID 138003697

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid (CID 72870554) is 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid is COc1ccc(C(C(=O)O)N2CCCN(Cc3ccncc3)CC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is HOEYEXMNELEOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-27-18-4-3-16(13-17(18)21)19(20(25)26)24-10-2-9-23(11-12-24)14-15-5-7-22-8-6-15/h3-8,13,19H,2,9-12,14H2,1H3,(H,25,26).
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 389.88 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 72870554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).