3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid

C20H23ClN2O2 — CID 122034044

IUPAC3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N1CCCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-15-18(21)7-3-8-19(15)23-10-4-9-22(11-12-23)14-16-5-2-6-17(13-16)20(24)25/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,24,25)
InChIKeyIRGJAGAKCTVFHB-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.06
Rot. Bonds4

About 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid

3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid (PubChem CID 122034044) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid
PubChem CID122034044
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N1CCCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-15-18(21)7-3-8-19(15)23-10-4-9-22(11-12-23)14-16-5-2-6-17(13-16)20(24)25/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,24,25)
InChIKeyIRGJAGAKCTVFHB-UHFFFAOYSA-N
XLogP4.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
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CID 110452600
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858806
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46055736
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid
CID 67201288
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
[3-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid (CID 122034044) is 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid is Cc1c(Cl)cccc1N1CCCN(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The InChIKey is IRGJAGAKCTVFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-15-18(21)7-3-8-19(15)23-10-4-9-22(11-12-23)14-16-5-2-6-17(13-16)20(24)25/h2-3,5-8,13H,4,9-12,14H2,1H3,(H,24,25).
What are the key properties of 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid has a molecular weight of 358.87 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122034044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).