N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide

C20H25N3O2 — CID 166422107

IUPACN-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N(C)Cc2cccn2CC)cc1
InChIInChI=1S/C20H25N3O2/c1-4-19(24)21-17-11-8-16(9-12-17)10-13-20(25)22(3)15-18-7-6-14-23(18)5-2/h4,6-9,11-12,14H,1,5,10,13,15H2,2-3H3,(H,21,24)
InChIKeyOLHDKPNPOAFMDR-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.22
Rot. Bonds8

About N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide

N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide (PubChem CID 166422107) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide
PubChem CID166422107
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N(C)Cc2cccn2CC)cc1
InChIInChI=1S/C20H25N3O2/c1-4-19(24)21-17-11-8-16(9-12-17)10-13-20(25)22(3)15-18-7-6-14-23(18)5-2/h4,6-9,11-12,14H,1,5,10,13,15H2,2-3H3,(H,21,24)
InChIKeyOLHDKPNPOAFMDR-UHFFFAOYSA-N
XLogP3.22
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide
CID 166421983
N-cyclopropyl-N-[(4-ethylphenyl)methyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166421893
N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413874
2-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]-N,N-dimethylacetamide
CID 66410759
N-[4-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421188
1-(1-ethylpyrrol-2-yl)-N,N-dimethylmethanamine
CID 45088335
[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
CID 138682756
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-benzyl-3-(1-ethylindol-5-yl)-N-methylpropanamide
CID 71840852
N-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 7936687
3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide
CID 166422128
3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54844057

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide (CID 166422107) is N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide.
What is the SMILES notation for N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The canonical SMILES for N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide is C=CC(=O)Nc1ccc(CCC(=O)N(C)Cc2cccn2CC)cc1.
What is the InChIKey of N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The InChIKey is OLHDKPNPOAFMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-4-19(24)21-17-11-8-16(9-12-17)10-13-20(25)22(3)15-18-7-6-14-23(18)5-2/h4,6-9,11-12,14H,1,5,10,13,15H2,2-3H3,(H,21,24).
What are the key properties of N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide?
N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide has a molecular weight of 339.44 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide is sourced from PubChem (CID 166422107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).