(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide

C15H15N3O — CID 11139651

IUPAC(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide
SMILES[H]/N=C(N)/C=C/c1cc(C(=O)c2ccccc2)cn1C
InChIInChI=1S/C15H15N3O/c1-18-10-12(9-13(18)7-8-14(16)17)15(19)11-5-3-2-4-6-11/h2-10H,1H3,(H3,16,17)/b8-7+
InChIKeyHZCBUMARLOREMS-BQYQJAHWSA-N
MW253.31 g/mol
LogP2.21
Rot. Bonds4

About (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide

(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide (PubChem CID 11139651) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide
PubChem CID11139651
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide
SMILES[H]/N=C(N)/C=C/c1cc(C(=O)c2ccccc2)cn1C
InChIInChI=1S/C15H15N3O/c1-18-10-12(9-13(18)7-8-14(16)17)15(19)11-5-3-2-4-6-11/h2-10H,1H3,(H3,16,17)/b8-7+
InChIKeyHZCBUMARLOREMS-BQYQJAHWSA-N
XLogP2.21
TPSA71.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-hydroxyprop-2-enamide
CID 5278571
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide
CID 11808211
2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide
CID 11267472
ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate
CID 10871677
(E)-3-(2,5-difluorophenyl)prop-2-enimidamide
CID 131235312
(Z)-4-imino-4-phenylbut-2-enimidamide
CID 143937504
(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide
CID 11232139
methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate
CID 170883356
4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
CID 3728632
(E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid
CID 11220150
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide?
The IUPAC name of (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide (CID 11139651) is (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide.
What is the SMILES notation for (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide?
The canonical SMILES for (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide is [H]/N=C(N)/C=C/c1cc(C(=O)c2ccccc2)cn1C.
What is the InChIKey of (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide?
The InChIKey is HZCBUMARLOREMS-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15N3O/c1-18-10-12(9-13(18)7-8-14(16)17)15(19)11-5-3-2-4-6-11/h2-10H,1H3,(H3,16,17)/b8-7+.
What are the key properties of (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide?
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide has a molecular weight of 253.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide is sourced from PubChem (CID 11139651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).