methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C18H21N3O4 — CID 36545122

IUPACmethyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCNC(=O)Cc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C18H21N3O4/c1-10-15(18(24)25-4)11(2)20-16(10)17(23)21-13-7-5-12(6-8-13)9-14(22)19-3/h5-8,20H,9H2,1-4H3,(H,19,22)(H,21,23)
InChIKeyAGLILUGJANQIGH-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.96
Rot. Bonds5

About methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 36545122) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID36545122
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCNC(=O)Cc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C18H21N3O4/c1-10-15(18(24)25-4)11(2)20-16(10)17(23)21-13-7-5-12(6-8-13)9-14(22)19-3/h5-8,20H,9H2,1-4H3,(H,19,22)(H,21,23)
InChIKeyAGLILUGJANQIGH-UHFFFAOYSA-N
XLogP1.96
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 42119846
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
methyl 2,4-dimethyl-5-[(4-pyridin-4-yloxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 49415568
methyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34552152
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
methyl 5-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42464803
4-acetyl-3,5-dimethyl-N-[4-(methylcarbamoylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 46603718
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841
methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 86964029
methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86962176

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 36545122) is methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is CNC(=O)Cc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1.
What is the InChIKey of methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AGLILUGJANQIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10-15(18(24)25-4)11(2)20-16(10)17(23)21-13-7-5-12(6-8-13)9-14(22)19-3/h5-8,20H,9H2,1-4H3,(H,19,22)(H,21,23).
What are the key properties of methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 36545122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).