(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide

C23H26N4O — CID 108857550

IUPAC(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)c1C
InChIInChI=1S/C23H26N4O/c1-17-7-6-8-22(18(17)2)26-23(28)19(15-24)16-25-20-9-11-21(12-10-20)27-13-4-3-5-14-27/h6-12,16,25H,3-5,13-14H2,1-2H3,(H,26,28)/b19-16-
InChIKeyYFJKNKORPREDAA-MNDPQUGUSA-N
MW374.49 g/mol
LogP4.75
Rot. Bonds5

About (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide (PubChem CID 108857550) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
PubChem CID108857550
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)c1C
InChIInChI=1S/C23H26N4O/c1-17-7-6-8-22(18(17)2)26-23(28)19(15-24)16-25-20-9-11-21(12-10-20)27-13-4-3-5-14-27/h6-12,16,25H,3-5,13-14H2,1-2H3,(H,26,28)/b19-16-
InChIKeyYFJKNKORPREDAA-MNDPQUGUSA-N
XLogP4.75
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
N'-(2,3-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108986873
(Z)-3-(4-tert-butylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857574
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108822227
4-[[(Z)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]amino]benzamide
CID 108857584
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 124656174
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857354
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108844878
N-(2,3-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282361
(Z)-2-cyano-N-cyclopentyl-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835608

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide (CID 108857550) is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\Nc2ccc(N3CCCCC3)cc2)c1C.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide?
The InChIKey is YFJKNKORPREDAA-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H26N4O/c1-17-7-6-8-22(18(17)2)26-23(28)19(15-24)16-25-20-9-11-21(12-10-20)27-13-4-3-5-14-27/h6-12,16,25H,3-5,13-14H2,1-2H3,(H,26,28)/b19-16-.
What are the key properties of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide has a molecular weight of 374.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide is sourced from PubChem (CID 108857550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).