(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide

C15H18ClN5O — CID 3005447

IUPAC(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(/C(N)=C(\C#N)C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN5O/c1-20-6-8-21(9-7-20)14(18)13(10-17)15(22)19-12-4-2-11(16)3-5-12/h2-5H,6-9,18H2,1H3,(H,19,22)/b14-13+
InChIKeySXNIUWWJBVJXFA-BUHFOSPRSA-N
MW319.80 g/mol
LogP1.22
Rot. Bonds3

About (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide

(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 3005447) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID3005447
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(/C(N)=C(\C#N)C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN5O/c1-20-6-8-21(9-7-20)14(18)13(10-17)15(22)19-12-4-2-11(16)3-5-12/h2-5H,6-9,18H2,1H3,(H,19,22)/b14-13+
InChIKeySXNIUWWJBVJXFA-BUHFOSPRSA-N
XLogP1.22
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.22
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide (CID 3005447) is (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide is CN1CCN(/C(N)=C(\C#N)C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is SXNIUWWJBVJXFA-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-20-6-8-21(9-7-20)14(18)13(10-17)15(22)19-12-4-2-11(16)3-5-12/h2-5H,6-9,18H2,1H3,(H,19,22)/b14-13+.
What are the key properties of (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 319.80 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 3005447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).