N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide

C20H18N2O2 — CID 54769208

IUPACN-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NCc2ccccc2)ccc1-c1cccc(C=O)c1
InChIInChI=1S/C20H18N2O2/c1-22-18(17-9-5-8-16(12-17)14-23)10-11-19(22)20(24)21-13-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,21,24)
InChIKeyXVNJEHZQJHJWOP-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.43
Rot. Bonds5

About N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide

N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 54769208) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide
PubChem CID54769208
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC NameN-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NCc2ccccc2)ccc1-c1cccc(C=O)c1
InChIInChI=1S/C20H18N2O2/c1-22-18(17-9-5-8-16(12-17)14-23)10-11-19(22)20(24)21-13-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,21,24)
InChIKeyXVNJEHZQJHJWOP-UHFFFAOYSA-N
XLogP3.43
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906046
1-methyl-6-oxo-N-[(2-phenyl-4-pyridinyl)methyl]pyridine-2-carboxamide
CID 166265710
N-benzyl-2-methyl-1,5-diphenylpyrrole-3-carboxamide
CID 42665700
benzaldehyde;N-benzylethanamine
CID 22227487
3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906079
(2S)-2-chloro-N-[(3-formylphenyl)methyl]propanamide
CID 125457023
1-methyl-N-[(4-methylphenyl)methyl]-6-oxopyridine-2-carboxamide
CID 97244759
N-benzyl-1,2-dimethyl-6-oxopyridine-4-carboxamide
CID 20668750
N-benzyl-1-ethyl-4-(4-formylphenyl)-3-methylpyrazole-5-carboxamide
CID 54769654
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683274
benzyl 3-(3-formylphenyl)benzoate
CID 177345183
N-benzyl-1-methyl-2-oxoquinoline-4-carboxamide
CID 110694467

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide (CID 54769208) is N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide is Cn1c(C(=O)NCc2ccccc2)ccc1-c1cccc(C=O)c1.
What is the InChIKey of N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is XVNJEHZQJHJWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-22-18(17-9-5-8-16(12-17)14-23)10-11-19(22)20(24)21-13-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,21,24).
What are the key properties of N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide?
N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(3-formylphenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 54769208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).