N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide

C9H12N2O — CID 106390668

IUPACN-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccn(C)c1
InChIInChI=1S/C9H12N2O/c1-3-9(12)10-6-8-4-5-11(2)7-8/h3-5,7H,1,6H2,2H3,(H,10,12)
InChIKeyLOOZYIGKFRHQIV-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.83
Rot. Bonds3

About N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide

N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide (PubChem CID 106390668) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide
PubChem CID106390668
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccn(C)c1
InChIInChI=1S/C9H12N2O/c1-3-9(12)10-6-8-4-5-11(2)7-8/h3-5,7H,1,6H2,2H3,(H,10,12)
InChIKeyLOOZYIGKFRHQIV-UHFFFAOYSA-N
XLogP0.83
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methylpyrrol-3-yl)methyl]pentanamide
CID 110782459
2-hydroxy-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide
CID 106509800
3,3-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]butanamide
CID 110782535
2-amino-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide
CID 83621902
N-[(1-methylpyrrol-3-yl)methyl]prop-2-en-1-amine
CID 66399137
2-(4-fluorophenyl)-N-[(1-methylpyrrol-3-yl)methyl]acetamide
CID 110782492
5-amino-N-[(1-methylpyrrol-3-yl)methyl]hexanamide
CID 106390854
(2R)-2-amino-3,3-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]butanamide
CID 106390787
2-[(2-methylpropan-2-yl)oxy]-N-[(1-methylpyrrol-3-yl)methyl]acetamide
CID 103943197
6-chloro-N-[(1-methylpyrrol-3-yl)methyl]pyrazine-2-carboxamide
CID 106551470
3-hydroxy-N-[(1-methylpyrrol-3-yl)methyl]pyridine-4-carboxamide
CID 113257065
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide (CID 106390668) is N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide is C=CC(=O)NCc1ccn(C)c1.
What is the InChIKey of N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide?
The InChIKey is LOOZYIGKFRHQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-9(12)10-6-8-4-5-11(2)7-8/h3-5,7H,1,6H2,2H3,(H,10,12).
What are the key properties of N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide?
N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide has a molecular weight of 164.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 106390668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).