[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C20H20ClNO5 — CID 18201249

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2cc(Cl)ccc2O)C2CC2)cc1
InChIInChI=1S/C20H20ClNO5/c1-26-16-7-2-13(3-8-16)11-22(15-5-6-15)19(24)12-27-20(25)17-10-14(21)4-9-18(17)23/h2-4,7-10,15,23H,5-6,11-12H2,1H3
InChIKeyDOEITMIFYMKSRI-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.40
Rot. Bonds7

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 18201249) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID18201249
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2cc(Cl)ccc2O)C2CC2)cc1
InChIInChI=1S/C20H20ClNO5/c1-26-16-7-2-13(3-8-16)11-22(15-5-6-15)19(24)12-27-20(25)17-10-14(21)4-9-18(17)23/h2-4,7-10,15,23H,5-6,11-12H2,1H3
InChIKeyDOEITMIFYMKSRI-UHFFFAOYSA-N
XLogP3.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193919
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7571527
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18201195
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009854
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201286
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18202925
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 18092389
3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 39350832
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 34579944
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286288
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18080617
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 30343934

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 18201249) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is COc1ccc(CN(C(=O)COC(=O)c2cc(Cl)ccc2O)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is DOEITMIFYMKSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-26-16-7-2-13(3-8-16)11-22(15-5-6-15)19(24)12-27-20(25)17-10-14(21)4-9-18(17)23/h2-4,7-10,15,23H,5-6,11-12H2,1H3.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 389.84 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 18201249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).