(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

C22H21Cl2N3O — CID 108825057

IUPAC(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCC(Cc2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N3O/c23-19-7-4-8-20(21(19)24)26-22(28)18(14-25)15-27-11-9-17(10-12-27)13-16-5-2-1-3-6-16/h1-8,15,17H,9-13H2,(H,26,28)/b18-15-
InChIKeyMGKISLNHIAYJPN-SDXDJHTJSA-N
MW414.34 g/mol
LogP5.29
Rot. Bonds5

About (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide

(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (PubChem CID 108825057) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
PubChem CID108825057
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/N1CCC(Cc2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N3O/c23-19-7-4-8-20(21(19)24)26-22(28)18(14-25)15-27-11-9-17(10-12-27)13-16-5-2-1-3-6-16/h1-8,15,17H,9-13H2,(H,26,28)/b18-15-
InChIKeyMGKISLNHIAYJPN-SDXDJHTJSA-N
XLogP5.29
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(4-benzylpiperidin-1-yl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860707
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857771
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820583
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825361
ethyl 4-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108823940
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108823632
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108824419
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825168
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844353
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 7430136
(Z)-3-(4-benzylpiperidin-1-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843608

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide (CID 108825057) is (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is N#C/C(=C/N1CCC(Cc2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
The InChIKey is MGKISLNHIAYJPN-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c23-19-7-4-8-20(21(19)24)26-22(28)18(14-25)15-27-11-9-17(10-12-27)13-16-5-2-1-3-6-16/h1-8,15,17H,9-13H2,(H,26,28)/b18-15-.
What are the key properties of (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide?
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide has a molecular weight of 414.34 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108825057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).