2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid

C24H29ClN2O5 — CID 155987996

IUPAC2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCC(=O)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H29ClN2O5/c1-18-3-8-21(24(29)30)22(15-18)32-17-23(28)27(16-19-4-6-20(25)7-5-19)10-2-9-26-11-13-31-14-12-26/h3-8,15H,2,9-14,16-17H2,1H3,(H,29,30)
InChIKeyXCGBDQMMPCJSQA-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.48
Rot. Bonds10

About 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid

2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 155987996) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
PubChem CID155987996
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Name2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCC(=O)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H29ClN2O5/c1-18-3-8-21(24(29)30)22(15-18)32-17-23(28)27(16-19-4-6-20(25)7-5-19)10-2-9-26-11-13-31-14-12-26/h3-8,15H,2,9-14,16-17H2,1H3,(H,29,30)
InChIKeyXCGBDQMMPCJSQA-UHFFFAOYSA-N
XLogP3.48
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
3-(2,4-dimethylphenoxy)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)propanamide
CID 56536360
2,4-dichloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 42704417
2-[2-(dipropylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 61379186
N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 56564212
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-morpholin-4-ylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 4998735
3-(4-chlorophenyl)-1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 5011395
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4088328
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5121551
2-(4-chlorophenoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29070577

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid (CID 155987996) is 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCC(=O)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid?
The InChIKey is XCGBDQMMPCJSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-18-3-8-21(24(29)30)22(15-18)32-17-23(28)27(16-19-4-6-20(25)7-5-19)10-2-9-26-11-13-31-14-12-26/h3-8,15H,2,9-14,16-17H2,1H3,(H,29,30).
What are the key properties of 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid?
2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 460.96 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl-(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 155987996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).