propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H28N4O4 — CID 46530456

IUPACpropan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOc1ccc(C(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c2nccn2C)cc1
InChIInChI=1S/C23H28N4O4/c1-13(2)31-23(29)18-14(3)19(25-15(18)4)22(28)26-20(21-24-11-12-27(21)5)16-7-9-17(30-6)10-8-16/h7-13,20,25H,1-6H3,(H,26,28)
InChIKeyJVOCQHSLBPHABH-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.46
Rot. Bonds7

About propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46530456) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46530456
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Namepropan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOc1ccc(C(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c2nccn2C)cc1
InChIInChI=1S/C23H28N4O4/c1-13(2)31-23(29)18-14(3)19(25-15(18)4)22(28)26-20(21-24-11-12-27(21)5)16-7-9-17(30-6)10-8-16/h7-13,20,25H,1-6H3,(H,26,28)
InChIKeyJVOCQHSLBPHABH-UHFFFAOYSA-N
XLogP3.46
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 18143263
2-methoxyethyl 5-[[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55718606
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-methylpyridine-3-carboxamide
CID 46451083
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1H-pyrrole-2-carboxamide
CID 110429336
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
3-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,1-dimethylurea
CID 110429250
3,4-dimethoxy-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46528524
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 46529258
4-benzamido-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46537794
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(trifluoromethylsulfonyl)benzamide
CID 46569284
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 43013985
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55430435

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46530456) is propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COc1ccc(C(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c2nccn2C)cc1.
What is the InChIKey of propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JVOCQHSLBPHABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-13(2)31-23(29)18-14(3)19(25-15(18)4)22(28)26-20(21-24-11-12-27(21)5)16-7-9-17(30-6)10-8-16/h7-13,20,25H,1-6H3,(H,26,28).
What are the key properties of propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46530456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).