N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide

C18H22N4O2 — CID 166421983

IUPACN-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N(C)CCn2cccn2)cc1
InChIInChI=1S/C18H22N4O2/c1-3-17(23)20-16-8-5-15(6-9-16)7-10-18(24)21(2)13-14-22-12-4-11-19-22/h3-6,8-9,11-12H,1,7,10,13-14H2,2H3,(H,20,23)
InChIKeyOWUZAVSYINIRBW-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.10
Rot. Bonds8

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

N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide (PubChem CID 166421983) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide.

Molecular Properties

Compound NameN-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide
PubChem CID166421983
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N(C)CCn2cccn2)cc1
InChIInChI=1S/C18H22N4O2/c1-3-17(23)20-16-8-5-15(6-9-16)7-10-18(24)21(2)13-14-22-12-4-11-19-22/h3-6,8-9,11-12H,1,7,10,13-14H2,2H3,(H,20,23)
InChIKeyOWUZAVSYINIRBW-UHFFFAOYSA-N
XLogP2.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylpyrrol-2-yl)methyl]-N-methyl-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166422107
N-cyclopropyl-N-[(4-ethylphenyl)methyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166421893
methyl 4-[methyl(3-pyrazol-1-ylpropanoyl)amino]butanoate
CID 54942474
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide
CID 166422128
N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166427310
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166422102
N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-3-pyridin-4-ylpropanamide
CID 74236302
N-(6-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 43698782
[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
CID 138682756
N-(4-imidazol-1-ylphenyl)-3-pyrazol-1-ylpropanamide
CID 87039583
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 167861290

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide?
The IUPAC name of N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide (CID 166421983) is N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide.
What is the SMILES notation for N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide?
The canonical SMILES for N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide is C=CC(=O)Nc1ccc(CCC(=O)N(C)CCn2cccn2)cc1.
What is the InChIKey of N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide?
The InChIKey is OWUZAVSYINIRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-17(23)20-16-8-5-15(6-9-16)7-10-18(24)21(2)13-14-22-12-4-11-19-22/h3-6,8-9,11-12H,1,7,10,13-14H2,2H3,(H,20,23).
What are the key properties of N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide?
N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide has a molecular weight of 326.40 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(prop-2-enoylamino)phenyl]-N-(2-pyrazol-1-ylethyl)propanamide is sourced from PubChem (CID 166421983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).