(Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide

C19H27N3O — CID 108842268

IUPAC(Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
SMILESCC(C)(C)CC(C)(C)N/C=C(/C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C19H27N3O/c1-18(2,3)14-19(4,5)22-13-16(11-20)17(23)21-12-15-9-7-6-8-10-15/h6-10,13,22H,12,14H2,1-5H3,(H,21,23)/b16-13-
InChIKeyMRCABUKQZIFHPG-SSZFMOIBSA-N
MW313.44 g/mol
LogP3.51
Rot. Bonds6

About (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide

(Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide (PubChem CID 108842268) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
PubChem CID108842268
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
SMILESCC(C)(C)CC(C)(C)N/C=C(/C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C19H27N3O/c1-18(2,3)14-19(4,5)22-13-16(11-20)17(23)21-12-15-9-7-6-8-10-15/h6-10,13,22H,12,14H2,1-5H3,(H,21,23)/b16-13-
InChIKeyMRCABUKQZIFHPG-SSZFMOIBSA-N
XLogP3.51
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108863444
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108821467
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108842312
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(Z)-N-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108842178
3-(benzylamino)-2-cyano-N-ethylprop-2-enamide
CID 71410822
(Z)-N-benzyl-2-cyano-3-(2,6-dichloroanilino)prop-2-enamide
CID 108842349
(Z)-N-benzyl-2-cyano-3-[2-(diethylamino)ethylamino]prop-2-enamide
CID 108842235
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 7459694
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide (CID 108842268) is (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide is CC(C)(C)CC(C)(C)N/C=C(/C#N)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The InChIKey is MRCABUKQZIFHPG-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H27N3O/c1-18(2,3)14-19(4,5)22-13-16(11-20)17(23)21-12-15-9-7-6-8-10-15/h6-10,13,22H,12,14H2,1-5H3,(H,21,23)/b16-13-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide has a molecular weight of 313.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108842268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).