(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

C22H22Cl2N4O — CID 108825678

IUPAC(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H22Cl2N4O/c23-18-6-7-20(24)21(12-18)27-22(29)17(13-25)14-26-19-8-10-28(11-9-19)15-16-4-2-1-3-5-16/h1-7,12,14,19,26H,8-11,15H2,(H,27,29)/b17-14-
InChIKeyRCDMYQNJIXSPAA-VKAVYKQESA-N
MW429.35 g/mol
LogP4.59
Rot. Bonds6

About (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide

(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (PubChem CID 108825678) has the molecular formula C22H22Cl2N4O and a molecular weight of 429.35 g/mol. Its IUPAC name is (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
PubChem CID108825678
Molecular FormulaC22H22Cl2N4O
Molecular Weight429.35 g/mol
Exact Mass428.12
IUPAC Name(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H22Cl2N4O/c23-18-6-7-20(24)21(12-18)27-22(29)17(13-25)14-26-19-8-10-28(11-9-19)15-16-4-2-1-3-5-16/h1-7,12,14,19,26H,8-11,15H2,(H,27,29)/b17-14-
InChIKeyRCDMYQNJIXSPAA-VKAVYKQESA-N
XLogP4.59
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzylpiperazin-1-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825493
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843486
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827542
(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide
CID 108840553
butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856154
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
(Z)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839061
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4506840
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-ethylpiperazin-1-yl)prop-2-enamide
CID 108825604
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832740

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide (CID 108825678) is (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is N#C/C(=C/NC1CCN(Cc2ccccc2)CC1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
The InChIKey is RCDMYQNJIXSPAA-VKAVYKQESA-N. The full InChI is InChI=1S/C22H22Cl2N4O/c23-18-6-7-20(24)21(12-18)27-22(29)17(13-25)14-26-19-8-10-28(11-9-19)15-16-4-2-1-3-5-16/h1-7,12,14,19,26H,8-11,15H2,(H,27,29)/b17-14-.
What are the key properties of (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide?
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide has a molecular weight of 429.35 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108825678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).