(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C18H22N4O — CID 57392432

IUPAC(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(/C=C(\C#N)C(=O)NC3CC3)cc2)CC1
InChIInChI=1S/C18H22N4O/c1-21-8-10-22(11-9-21)17-6-2-14(3-7-17)12-15(13-19)18(23)20-16-4-5-16/h2-3,6-7,12,16H,4-5,8-11H2,1H3,(H,20,23)/b15-12+
InChIKeyNAHLLUITQRPBRC-NTCAYCPXSA-N
MW310.40 g/mol
LogP1.62
Rot. Bonds4

About (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 57392432) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID57392432
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(/C=C(\C#N)C(=O)NC3CC3)cc2)CC1
InChIInChI=1S/C18H22N4O/c1-21-8-10-22(11-9-21)17-6-2-14(3-7-17)12-15(13-19)18(23)20-16-4-5-16/h2-3,6-7,12,16H,4-5,8-11H2,1H3,(H,20,23)/b15-12+
InChIKeyNAHLLUITQRPBRC-NTCAYCPXSA-N
XLogP1.62
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(4-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166404392
(E)-2-cyano-N-[[(2R,3S,4R)-3,4-dihydroxyoxan-2-yl]methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 146519762
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118401032
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-3-(4-anilinophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 9045344
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
methyl 4-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]benzoate
CID 17373364
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
(E)-2-cyano-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334050
(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 883185

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 57392432) is (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is CN1CCN(c2ccc(/C=C(\C#N)C(=O)NC3CC3)cc2)CC1.
What is the InChIKey of (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is NAHLLUITQRPBRC-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H22N4O/c1-21-8-10-22(11-9-21)17-6-2-14(3-7-17)12-15(13-19)18(23)20-16-4-5-16/h2-3,6-7,12,16H,4-5,8-11H2,1H3,(H,20,23)/b15-12+.
What are the key properties of (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 310.40 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclopropyl-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 57392432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).