methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H25ClN2O5 — CID 42674362

IUPACmethyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCN(C(=O)c1ccc(Cl)cc1)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C21H25ClN2O5/c1-12-17(13(2)23-18(12)21(27)29-5)19(25)14(3)24(10-11-28-4)20(26)15-6-8-16(22)9-7-15/h6-9,14,23H,10-11H2,1-5H3
InChIKeyJCJUTYPDBAODQN-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.43
Rot. Bonds8

About methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42674362) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42674362
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Namemethyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCN(C(=O)c1ccc(Cl)cc1)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C21H25ClN2O5/c1-12-17(13(2)23-18(12)21(27)29-5)19(25)14(3)24(10-11-28-4)20(26)15-6-8-16(22)9-7-15/h6-9,14,23H,10-11H2,1-5H3
InChIKeyJCJUTYPDBAODQN-UHFFFAOYSA-N
XLogP3.43
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2S)-2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141686
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674703
methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674641
methyl 4-[(2R)-2-[(4-chlorobenzoyl)-(cyclopropylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141712
methyl 4-[2-[(4-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42675024
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822625
methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 83283883
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514
ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42800464
ethyl 4-[2-[(4-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674404
methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141992
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42674362) is methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COCCN(C(=O)c1ccc(Cl)cc1)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C.
What is the InChIKey of methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JCJUTYPDBAODQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-12-17(13(2)23-18(12)21(27)29-5)19(25)14(3)24(10-11-28-4)20(26)15-6-8-16(22)9-7-15/h6-9,14,23H,10-11H2,1-5H3.
What are the key properties of methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 420.89 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42674362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).