ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H26N2O4 — CID 51206692

IUPACethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccc(OC)cc2)C2CC2)c1C
InChIInChI=1S/C21H26N2O4/c1-5-27-21(25)18-13(2)19(22-14(18)3)20(24)23(16-8-9-16)12-15-6-10-17(26-4)11-7-15/h6-7,10-11,16,22H,5,8-9,12H2,1-4H3
InChIKeyVMWQMYPQAQAKPK-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.62
Rot. Bonds7

About ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 51206692) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID51206692
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccc(OC)cc2)C2CC2)c1C
InChIInChI=1S/C21H26N2O4/c1-5-27-21(25)18-13(2)19(22-14(18)3)20(24)23(16-8-9-16)12-15-6-10-17(26-4)11-7-15/h6-7,10-11,16,22H,5,8-9,12H2,1-4H3
InChIKeyVMWQMYPQAQAKPK-UHFFFAOYSA-N
XLogP3.62
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 31448998
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
4-acetyl-N-cyclopropyl-3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 32589793
ethyl 5-[1-(4-methoxyphenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55560304
propan-2-yl 5-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 33082183
methyl 5-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18151203
ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34978616
ethyl 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27773847
ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091573
ethyl 4-[[(4-methoxybenzoyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091572
4-(aminomethyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 119272533
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 51206692) is ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccc(OC)cc2)C2CC2)c1C.
What is the InChIKey of ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VMWQMYPQAQAKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-5-27-21(25)18-13(2)19(22-14(18)3)20(24)23(16-8-9-16)12-15-6-10-17(26-4)11-7-15/h6-7,10-11,16,22H,5,8-9,12H2,1-4H3.
What are the key properties of ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51206692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).