3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid

C18H24ClNO6 — CID 119212364

IUPAC3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
SMILESCCOc1c(Cl)cc(C(=O)N(CCC(=O)O)C2CCOCC2)cc1OC
InChIInChI=1S/C18H24ClNO6/c1-3-26-17-14(19)10-12(11-15(17)24-2)18(23)20(7-4-16(21)22)13-5-8-25-9-6-13/h10-11,13H,3-9H2,1-2H3,(H,21,22)
InChIKeyGELIMZBCIXTUJW-UHFFFAOYSA-N
MW385.84 g/mol
LogP2.84
Rot. Bonds8

About 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid

3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 119212364) has the molecular formula C18H24ClNO6 and a molecular weight of 385.84 g/mol. Its IUPAC name is 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID119212364
Molecular FormulaC18H24ClNO6
Molecular Weight385.84 g/mol
Exact Mass385.13
IUPAC Name3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
SMILESCCOc1c(Cl)cc(C(=O)N(CCC(=O)O)C2CCOCC2)cc1OC
InChIInChI=1S/C18H24ClNO6/c1-3-26-17-14(19)10-12(11-15(17)24-2)18(23)20(7-4-16(21)22)13-5-8-25-9-6-13/h10-11,13H,3-9H2,1-2H3,(H,21,22)
InChIKeyGELIMZBCIXTUJW-UHFFFAOYSA-N
XLogP2.84
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-cyclopropylamino]acetic acid
CID 119195213
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
4-[[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542934
2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119189491
3-chloro-4-ethoxy-N-ethyl-5-methoxybenzamide
CID 4019804
3-[3-(2,4-dichlorophenoxy)propanoyl-(oxan-4-yl)amino]propanoic acid
CID 154750562
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide
CID 55377242
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126778173
3-chloro-N-(2,3-dihydro-1H-inden-1-yl)-4-ethoxy-5-methoxy-N-methylbenzamide
CID 55539623
N-cyclopropyl-N-(2-hydroxyethyl)-3,4,5-trimethoxybenzamide
CID 43576979
2-[cyclopropyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 94718590

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid (CID 119212364) is 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid is CCOc1c(Cl)cc(C(=O)N(CCC(=O)O)C2CCOCC2)cc1OC.
What is the InChIKey of 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is GELIMZBCIXTUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO6/c1-3-26-17-14(19)10-12(11-15(17)24-2)18(23)20(7-4-16(21)22)13-5-8-25-9-6-13/h10-11,13H,3-9H2,1-2H3,(H,21,22).
What are the key properties of 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid?
3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 385.84 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 119212364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).