N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

C23H25N3O2 — CID 166421623

IUPACN-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)N(CCCC)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C23H25N3O2/c1-3-5-12-26(17-20-10-6-9-19(13-20)16-24)23(28)15-18-8-7-11-21(14-18)25-22(27)4-2/h4,6-11,13-14H,2-3,5,12,15,17H2,1H3,(H,25,27)
InChIKeyQVOLWNVRZTXTHB-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.05
Rot. Bonds9

About N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421623) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421623
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)N(CCCC)Cc2cccc(C#N)c2)c1
InChIInChI=1S/C23H25N3O2/c1-3-5-12-26(17-20-10-6-9-19(13-20)16-24)23(28)15-18-8-7-11-21(14-18)25-22(27)4-2/h4,6-11,13-14H,2-3,5,12,15,17H2,1H3,(H,25,27)
InChIKeyQVOLWNVRZTXTHB-UHFFFAOYSA-N
XLogP4.05
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.05
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-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421754
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345
N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166427310
N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
N-(3-cyanophenyl)octanamide
CID 4958584
2-[butyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 42911942
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 54978960
N-[(3-cyanophenyl)carbamothioyl]hexanamide
CID 4954024
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
CID 84589469
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
N-benzyl-2-(3-cyanoanilino)-N-ethylacetamide
CID 32899277

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421623) is N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)N(CCCC)Cc2cccc(C#N)c2)c1.
What is the InChIKey of N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is QVOLWNVRZTXTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-3-5-12-26(17-20-10-6-9-19(13-20)16-24)23(28)15-18-8-7-11-21(14-18)25-22(27)4-2/h4,6-11,13-14H,2-3,5,12,15,17H2,1H3,(H,25,27).
What are the key properties of N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 375.47 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[butyl-[(3-cyanophenyl)methyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).