(E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide

C13H20N4O — CID 23265768

IUPAC(E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)/N=C1\CCCCCN1C
InChIInChI=1S/C13H20N4O/c1-16(2)10-11(9-14)13(18)15-12-7-5-4-6-8-17(12)3/h10H,4-8H2,1-3H3/b11-10+,15-12+
InChIKeyYTRWEYYPOYIFMF-GCHFJXRNSA-N
MW248.33 g/mol
LogP1.39
Rot. Bonds2

About (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide

(E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide (PubChem CID 23265768) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide
PubChem CID23265768
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)/N=C1\CCCCCN1C
InChIInChI=1S/C13H20N4O/c1-16(2)10-11(9-14)13(18)15-12-7-5-4-6-8-17(12)3/h10H,4-8H2,1-3H3/b11-10+,15-12+
InChIKeyYTRWEYYPOYIFMF-GCHFJXRNSA-N
XLogP1.39
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide (CID 23265768) is (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide is CN(C)/C=C(\C#N)C(=O)/N=C1\CCCCCN1C.
What is the InChIKey of (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide?
The InChIKey is YTRWEYYPOYIFMF-GCHFJXRNSA-N. The full InChI is InChI=1S/C13H20N4O/c1-16(2)10-11(9-14)13(18)15-12-7-5-4-6-8-17(12)3/h10H,4-8H2,1-3H3/b11-10+,15-12+.
What are the key properties of (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide?
(E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide has a molecular weight of 248.33 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(dimethylamino)-N-(1-methylazepan-2-ylidene)prop-2-enamide is sourced from PubChem (CID 23265768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).