(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide

C17H17N5O — CID 56947534

IUPAC(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ncncn1)c1ccccc1
InChIInChI=1S/C17H17N5O/c1-2-6-15(13-7-4-3-5-8-13)22-17(23)14(10-18)9-16-20-11-19-12-21-16/h3-5,7-9,11-12,15H,2,6H2,1H3,(H,22,23)/b14-9+
InChIKeyMWFNWAFZLVIZJG-NTEUORMPSA-N
MW307.36 g/mol
LogP2.44
Rot. Bonds6

About (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide

(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide (PubChem CID 56947534) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
PubChem CID56947534
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1ncncn1)c1ccccc1
InChIInChI=1S/C17H17N5O/c1-2-6-15(13-7-4-3-5-8-13)22-17(23)14(10-18)9-16-20-11-19-12-21-16/h3-5,7-9,11-12,15H,2,6H2,1H3,(H,22,23)/b14-9+
InChIKeyMWFNWAFZLVIZJG-NTEUORMPSA-N
XLogP2.44
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578
2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
CID 123441763
(E)-2-cyano-3-(6-iodo-2-pyridinyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 88571631
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 122462004
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 91453719
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
CID 122462003
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 91595409
(Z)-2-cyano-N-(1-phenylpropyl)-3-(thiadiazol-4-yl)prop-2-enamide
CID 166405025
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide (CID 56947534) is (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1ncncn1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide?
The InChIKey is MWFNWAFZLVIZJG-NTEUORMPSA-N. The full InChI is InChI=1S/C17H17N5O/c1-2-6-15(13-7-4-3-5-8-13)22-17(23)14(10-18)9-16-20-11-19-12-21-16/h3-5,7-9,11-12,15H,2,6H2,1H3,(H,22,23)/b14-9+.
What are the key properties of (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide?
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide has a molecular weight of 307.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide is sourced from PubChem (CID 56947534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).