methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H22N2O5 — CID 27647414

IUPACmethyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C18H22N2O5/c1-10-15(18(22)25-5)11(2)20-16(10)17(21)19-9-12-6-7-13(23-3)14(8-12)24-4/h6-8,20H,9H2,1-5H3,(H,19,21)
InChIKeyWYBXHFICQOHHNF-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.37
Rot. Bonds6

About methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 27647414) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID27647414
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C18H22N2O5/c1-10-15(18(22)25-5)11(2)20-16(10)17(21)19-9-12-6-7-13(23-3)14(8-12)24-4/h6-8,20H,9H2,1-5H3,(H,19,21)
InChIKeyWYBXHFICQOHHNF-UHFFFAOYSA-N
XLogP2.37
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55736038
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 17409445
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
5-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 22518846
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
methyl 5-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18151203
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 62082800
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
N-[(3,4-dimethoxyphenyl)methyl]-6-[(dimethylamino)methyl]-2-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 53139908
2-methoxyethyl 2,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719061

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 27647414) is methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WYBXHFICQOHHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-10-15(18(22)25-5)11(2)20-16(10)17(21)19-9-12-6-7-13(23-3)14(8-12)24-4/h6-8,20H,9H2,1-5H3,(H,19,21).
What are the key properties of methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27647414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).