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

C22H39N5O — CID 108862640

IUPAC(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
SMILESN#C/C(=C/N1CCN(CCN)CC1)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C22H39N5O/c23-12-13-26-14-16-27(17-15-26)19-20(18-24)22(28)25-21-10-8-6-4-2-1-3-5-7-9-11-21/h19,21H,1-17,23H2,(H,25,28)/b20-19-
InChIKeyXLDLDRDVHGTVFK-VXPUYCOJSA-N
MW389.59 g/mol
LogP2.76
Rot. Bonds5

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

(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide (PubChem CID 108862640) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
PubChem CID108862640
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
SMILESN#C/C(=C/N1CCN(CCN)CC1)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C22H39N5O/c23-12-13-26-14-16-27(17-15-26)19-20(18-24)22(28)25-21-10-8-6-4-2-1-3-5-7-9-11-21/h19,21H,1-17,23H2,(H,25,28)/b20-19-
InChIKeyXLDLDRDVHGTVFK-VXPUYCOJSA-N
XLogP2.76
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-piperidin-1-ylprop-2-enenitrile
CID 108863866
2-[4-(2-aminoethyl)piperazin-1-yl]-N-cyclododecyl-2-oxoacetamide
CID 108517344
tert-butyl 4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108835765
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862783
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108835555
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851136
(Z)-2-cyano-N-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
CID 108831570
3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)prop-2-enamide
CID 108831586

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide?
The IUPAC name of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide (CID 108862640) is (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide?
The canonical SMILES for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide is N#C/C(=C/N1CCN(CCN)CC1)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide?
The InChIKey is XLDLDRDVHGTVFK-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H39N5O/c23-12-13-26-14-16-27(17-15-26)19-20(18-24)22(28)25-21-10-8-6-4-2-1-3-5-7-9-11-21/h19,21H,1-17,23H2,(H,25,28)/b20-19-.
What are the key properties of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide?
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide has a molecular weight of 389.59 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide is sourced from PubChem (CID 108862640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).