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

C21H29N3O3 — CID 41306626

IUPACethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCCN(C)Cc2ccccc2)c1C
InChIInChI=1S/C21H29N3O3/c1-5-27-21(26)18-15(2)19(23-16(18)3)20(25)22-12-9-13-24(4)14-17-10-7-6-8-11-17/h6-8,10-11,23H,5,9,12-14H2,1-4H3,(H,22,25)
InChIKeyPADDOKDVJLHIOC-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.06
Rot. Bonds9

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

ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 41306626) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID41306626
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nameethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCCN(C)Cc2ccccc2)c1C
InChIInChI=1S/C21H29N3O3/c1-5-27-21(26)18-15(2)19(23-16(18)3)20(25)22-12-9-13-24(4)14-17-10-7-6-8-11-17/h6-8,10-11,23H,5,9,12-14H2,1-4H3,(H,22,25)
InChIKeyPADDOKDVJLHIOC-UHFFFAOYSA-N
XLogP3.06
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306191
ethyl 5-[4-(4-fluorophenoxy)butylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42572307
ethyl 5-[2-(3-chlorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27838629
ethyl 2,4-dimethyl-5-(3-pyrazol-1-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 37393923
ethyl 5-[2-(2-methoxyphenoxy)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9167483
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
CID 959524
methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56536486
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483224
methyl 5-[benzyl(2-hydroxyethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86927526

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 41306626) is ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NCCCN(C)Cc2ccccc2)c1C.
What is the InChIKey of ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PADDOKDVJLHIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-27-21(26)18-15(2)19(23-16(18)3)20(25)22-12-9-13-24(4)14-17-10-7-6-8-11-17/h6-8,10-11,23H,5,9,12-14H2,1-4H3,(H,22,25).
What are the key properties of ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41306626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).