methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate

C21H28N2O3 — CID 3578013

IUPACmethyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate
SMILESCCCCn1c(C)c(C(N)=O)c(-c2ccc(C(=O)OC)cc2)c1CCC
InChIInChI=1S/C21H28N2O3/c1-5-7-13-23-14(3)18(20(22)24)19(17(23)8-6-2)15-9-11-16(12-10-15)21(25)26-4/h9-12H,5-8,13H2,1-4H3,(H2,22,24)
InChIKeyUBUYJWLKQSVAKI-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.10
Rot. Bonds8

About methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate

methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate (PubChem CID 3578013) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate
PubChem CID3578013
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate
SMILESCCCCn1c(C)c(C(N)=O)c(-c2ccc(C(=O)OC)cc2)c1CCC
InChIInChI=1S/C21H28N2O3/c1-5-7-13-23-14(3)18(20(22)24)19(17(23)8-6-2)15-9-11-16(12-10-15)21(25)26-4/h9-12H,5-8,13H2,1-4H3,(H2,22,24)
InChIKeyUBUYJWLKQSVAKI-UHFFFAOYSA-N
XLogP4.10
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-propylpyrrol-3-yl)benzoate
CID 3719108
methyl 4-[4-carbamoyl-2-ethyl-1-(3-hydroxypropyl)-5-methylpyrrol-3-yl]benzoate
CID 3781922
1-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate
CID 3854944
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3678041
2-methyl-4-(4-methylphenyl)-1-(2-phosphorosoethyl)-5-propylpyrrole-3-carboxamide
CID 59526415
1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3748147
1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 3794616
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
1-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3766380

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate?
The IUPAC name of methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate (CID 3578013) is methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate?
The canonical SMILES for methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate is CCCCn1c(C)c(C(N)=O)c(-c2ccc(C(=O)OC)cc2)c1CCC.
What is the InChIKey of methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate?
The InChIKey is UBUYJWLKQSVAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-7-13-23-14(3)18(20(22)24)19(17(23)8-6-2)15-9-11-16(12-10-15)21(25)26-4/h9-12H,5-8,13H2,1-4H3,(H2,22,24).
What are the key properties of methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate?
methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate has a molecular weight of 356.47 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate is sourced from PubChem (CID 3578013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).