(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide

C26H37ClN4O — CID 108862783

IUPAC(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
SMILESN#C/C(=C/N1CCN(c2cccc(Cl)c2)CC1)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C26H37ClN4O/c27-23-11-10-14-25(19-23)31-17-15-30(16-18-31)21-22(20-28)26(32)29-24-12-8-6-4-2-1-3-5-7-9-13-24/h10-11,14,19,21,24H,1-9,12-13,15-18H2,(H,29,32)/b22-21-
InChIKeyBXOSTWWNFUTHPH-DQRAZIAOSA-N
MW457.06 g/mol
LogP5.66
Rot. Bonds4

About (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide

(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide (PubChem CID 108862783) has the molecular formula C26H37ClN4O and a molecular weight of 457.06 g/mol. Its IUPAC name is (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
PubChem CID108862783
Molecular FormulaC26H37ClN4O
Molecular Weight457.06 g/mol
Exact Mass456.27
IUPAC Name(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
SMILESN#C/C(=C/N1CCN(c2cccc(Cl)c2)CC1)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C26H37ClN4O/c27-23-11-10-14-25(19-23)31-17-15-30(16-18-31)21-22(20-28)26(32)29-24-12-8-6-4-2-1-3-5-7-9-13-24/h10-11,14,19,21,24H,1-9,12-13,15-18H2,(H,29,32)/b22-21-
InChIKeyBXOSTWWNFUTHPH-DQRAZIAOSA-N
XLogP5.66
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.06
LogP ≤ 55.66
H-Bond Donors ≤ 51
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

N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 52501912
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506
(Z)-2-cyano-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
CID 108831570
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849414
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857237
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816694
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815215
ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 5082275
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptylacetamide
CID 6464509
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-cyclohexylpropanamide
CID 46043602

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide?
The IUPAC name of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide (CID 108862783) is (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide?
The canonical SMILES for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide is N#C/C(=C/N1CCN(c2cccc(Cl)c2)CC1)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide?
The InChIKey is BXOSTWWNFUTHPH-DQRAZIAOSA-N. The full InChI is InChI=1S/C26H37ClN4O/c27-23-11-10-14-25(19-23)31-17-15-30(16-18-31)21-22(20-28)26(32)29-24-12-8-6-4-2-1-3-5-7-9-13-24/h10-11,14,19,21,24H,1-9,12-13,15-18H2,(H,29,32)/b22-21-.
What are the key properties of (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide?
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide has a molecular weight of 457.06 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide is sourced from PubChem (CID 108862783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).