methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H26N2O3 — CID 56536486

IUPACmethyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCC(C)N(Cc1ccccc1)C(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C20H26N2O3/c1-6-13(2)22(12-16-10-8-7-9-11-16)19(23)18-14(3)17(15(4)21-18)20(24)25-5/h7-11,13,21H,6,12H2,1-5H3
InChIKeyNAYQXRUABNOILE-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.86
Rot. Bonds6

About methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 56536486) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID56536486
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCC(C)N(Cc1ccccc1)C(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIInChI=1S/C20H26N2O3/c1-6-13(2)22(12-16-10-8-7-9-11-16)19(23)18-14(3)17(15(4)21-18)20(24)25-5/h7-11,13,21H,6,12H2,1-5H3
InChIKeyNAYQXRUABNOILE-UHFFFAOYSA-N
XLogP3.86
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[benzyl(2-hydroxyethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86927526
methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306191
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17415051
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
benzyl(butan-2-yl)carbamic acid
CID 18954164
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
methyl 5-[[(2R)-2-(dimethylamino)-2-phenylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41292728
benzyl-ethyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 8533516
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221

Frequently Asked Questions

What is the IUPAC name of methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 56536486) is methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCC(C)N(Cc1ccccc1)C(=O)c1[nH]c(C)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NAYQXRUABNOILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-6-13(2)22(12-16-10-8-7-9-11-16)19(23)18-14(3)17(15(4)21-18)20(24)25-5/h7-11,13,21H,6,12H2,1-5H3.
What are the key properties of methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56536486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).