methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H27N3O3 — CID 41306191

IUPACmethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCCCN(C)Cc2ccccc2)c1C
InChIInChI=1S/C20H27N3O3/c1-14-17(20(25)26-4)15(2)22-18(14)19(24)21-11-8-12-23(3)13-16-9-6-5-7-10-16/h5-7,9-10,22H,8,11-13H2,1-4H3,(H,21,24)
InChIKeyLSHDAHMWGDRUSV-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.67
Rot. Bonds8

About methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 41306191) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID41306191
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Namemethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCCCN(C)Cc2ccccc2)c1C
InChIInChI=1S/C20H27N3O3/c1-14-17(20(25)26-4)15(2)22-18(14)19(24)21-11-8-12-23(3)13-16-9-6-5-7-10-16/h5-7,9-10,22H,8,11-13H2,1-4H3,(H,21,24)
InChIKeyLSHDAHMWGDRUSV-UHFFFAOYSA-N
XLogP2.67
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
methyl 5-[benzyl(2-hydroxyethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86927526
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
N-[3-[benzyl(methyl)amino]propyl]-2-fluorobenzamide
CID 110444087
N-[3-[benzyl(methyl)amino]propyl]-2-methoxybenzamide
CID 18118649
methyl 2,4-dimethyl-5-[2-(1-phenylpyrazol-4-yl)ethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 16613722
methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201
N-[3-[benzyl(methyl)amino]propyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 31588216
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17415051
methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9034576
N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 31588579

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 41306191) is methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NCCCN(C)Cc2ccccc2)c1C.
What is the InChIKey of methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is LSHDAHMWGDRUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-17(20(25)26-4)15(2)22-18(14)19(24)21-11-8-12-23(3)13-16-9-6-5-7-10-16/h5-7,9-10,22H,8,11-13H2,1-4H3,(H,21,24).
What are the key properties of methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41306191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).