methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C22H27ClN2O4 — CID 42677784

IUPACmethyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c1-6-12-24(21(27)16-8-10-17(23)11-9-16)13-18(26)19-14(3)20(22(28)29-5)25(7-2)15(19)4/h8-11H,6-7,12-13H2,1-5H3
InChIKeyIGQQVYIDVRCDGJ-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.30
Rot. Bonds8

About methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42677784) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42677784
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Namemethyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN2O4/c1-6-12-24(21(27)16-8-10-17(23)11-9-16)13-18(26)19-14(3)20(22(28)29-5)25(7-2)15(19)4/h8-11H,6-7,12-13H2,1-5H3
InChIKeyIGQQVYIDVRCDGJ-UHFFFAOYSA-N
XLogP4.30
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate
CID 42666738
methyl 4-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677909
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674301
methyl 4-[2-[(4-butylbenzoyl)-(3-methylbutyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130479
ethyl 4-[2-[(4-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674285
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677021
methyl 1-ethyl-4-[2-[ethyl-(3-fluorobenzoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677730
methyl 1-ethyl-4-[2-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42800357
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(ethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666724
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
methyl 4-[2-[(4-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679428
methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676898

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42677784) is methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is IGQQVYIDVRCDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-6-12-24(21(27)16-8-10-17(23)11-9-16)13-18(26)19-14(3)20(22(28)29-5)25(7-2)15(19)4/h8-11H,6-7,12-13H2,1-5H3.
What are the key properties of methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).