[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C20H22N2O5 — CID 18092389

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2cc(C(C)=O)c[nH]2)C2CC2)cc1
InChIInChI=1S/C20H22N2O5/c1-13(23)15-9-18(21-10-15)20(25)27-12-19(24)22(16-5-6-16)11-14-3-7-17(26-2)8-4-14/h3-4,7-10,16,21H,5-6,11-12H2,1-2H3
InChIKeyDPPYVGMTMFFKMN-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.57
Rot. Bonds8

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 18092389) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID18092389
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(CN(C(=O)COC(=O)c2cc(C(C)=O)c[nH]2)C2CC2)cc1
InChIInChI=1S/C20H22N2O5/c1-13(23)15-9-18(21-10-15)20(25)27-12-19(24)22(16-5-6-16)11-14-3-7-17(26-2)8-4-14/h3-4,7-10,16,21H,5-6,11-12H2,1-2H3
InChIKeyDPPYVGMTMFFKMN-UHFFFAOYSA-N
XLogP2.57
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385911
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 18201195
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 18201286
[2-(4-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385740
2-(3-acetylphenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 18198380
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18201249
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18202925
[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385461
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009854
methyl 4-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoate
CID 9019563
2-(5-acetyl-2-methoxyphenyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 39966518
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 34860647

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 18092389) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is COc1ccc(CN(C(=O)COC(=O)c2cc(C(C)=O)c[nH]2)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is DPPYVGMTMFFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(23)15-9-18(21-10-15)20(25)27-12-19(24)22(16-5-6-16)11-14-3-7-17(26-2)8-4-14/h3-4,7-10,16,21H,5-6,11-12H2,1-2H3.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.57, 8 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] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18092389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).