4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide

C27H34N2O2 — CID 3740985

IUPAC4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
SMILESCCCc1c(-c2ccc(C(C)(C)C)cc2)c(C(N)=O)c(C)n1Cc1ccccc1OC
InChIInChI=1S/C27H34N2O2/c1-7-10-22-25(19-13-15-21(16-14-19)27(3,4)5)24(26(28)30)18(2)29(22)17-20-11-8-9-12-23(20)31-6/h8-9,11-16H,7,10,17H2,1-6H3,(H2,28,30)
InChIKeyGYYUGQRGYYFPLA-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.87
Rot. Bonds7

About 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide

4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide (PubChem CID 3740985) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
PubChem CID3740985
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
SMILESCCCc1c(-c2ccc(C(C)(C)C)cc2)c(C(N)=O)c(C)n1Cc1ccccc1OC
InChIInChI=1S/C27H34N2O2/c1-7-10-22-25(19-13-15-21(16-14-19)27(3,4)5)24(26(28)30)18(2)29(22)17-20-11-8-9-12-23(20)31-6/h8-9,11-16H,7,10,17H2,1-6H3,(H2,28,30)
InChIKeyGYYUGQRGYYFPLA-UHFFFAOYSA-N
XLogP5.87
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3685628
4-[4-(dimethylamino)phenyl]-1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3763798
5-butyl-4-(4-cyanophenyl)-1-[(2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3824561
1-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3741401
4-(3-hydroxyphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3737651
5-butyl-1-[(2-methoxyphenyl)methyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
CID 3781030
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491439
1-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
1-benzyl-5-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3731786
methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3861988
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-phenyl-5-propylpyrrole-3-carboxamide
CID 3700219
2-methyl-4-(4-methylphenyl)-1-(2-phosphorosoethyl)-5-propylpyrrole-3-carboxamide
CID 59526415

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide?
The IUPAC name of 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide (CID 3740985) is 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide is CCCc1c(-c2ccc(C(C)(C)C)cc2)c(C(N)=O)c(C)n1Cc1ccccc1OC.
What is the InChIKey of 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide?
The InChIKey is GYYUGQRGYYFPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-7-10-22-25(19-13-15-21(16-14-19)27(3,4)5)24(26(28)30)18(2)29(22)17-20-11-8-9-12-23(20)31-6/h8-9,11-16H,7,10,17H2,1-6H3,(H2,28,30).
What are the key properties of 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide?
4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide has a molecular weight of 418.58 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide is sourced from PubChem (CID 3740985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).