(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide

C18H18N4O — CID 919634

IUPAC(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
SMILESC/C(NCc1cccnc1)=C(/C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N4O/c1-14(21-13-16-8-5-9-20-11-16)17(10-19)18(23)22-12-15-6-3-2-4-7-15/h2-9,11,21H,12-13H2,1H3,(H,22,23)/b17-14+
InChIKeyHHNLAFPJZMKBRQ-SAPNQHFASA-N
MW306.37 g/mol
LogP2.29
Rot. Bonds6

About (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide

(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide (PubChem CID 919634) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
PubChem CID919634
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
SMILESC/C(NCc1cccnc1)=C(/C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N4O/c1-14(21-13-16-8-5-9-20-11-16)17(10-19)18(23)22-12-15-6-3-2-4-7-15/h2-9,11,21H,12-13H2,1H3,(H,22,23)/b17-14+
InChIKeyHHNLAFPJZMKBRQ-SAPNQHFASA-N
XLogP2.29
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride
CID 121011656
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
N-benzyl-2-cyano-3-hydroxypent-2-enamide
CID 140970102
(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837414
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837301
N-(2-acetamidoethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 108506762
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837326
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837495
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837436
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide (CID 919634) is (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide is C/C(NCc1cccnc1)=C(/C#N)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide?
The InChIKey is HHNLAFPJZMKBRQ-SAPNQHFASA-N. The full InChI is InChI=1S/C18H18N4O/c1-14(21-13-16-8-5-9-20-11-16)17(10-19)18(23)22-12-15-6-3-2-4-7-15/h2-9,11,21H,12-13H2,1H3,(H,22,23)/b17-14+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide?
(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide has a molecular weight of 306.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide is sourced from PubChem (CID 919634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).