(Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide

C28H36N4O3 — CID 108842743

IUPAC(Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H36N4O3/c1-19(28-12-21-8-22(13-28)10-23(9-21)14-28)30-27(33)24(15-29)17-32-6-4-31(5-7-32)16-20-2-3-25-26(11-20)35-18-34-25/h2-3,11,17,19,21-23H,4-10,12-14,16,18H2,1H3,(H,30,33)/b24-17-
InChIKeyZWNAKJWWCUGGCV-ULJHMMPZSA-N
MW476.62 g/mol
LogP3.66
Rot. Bonds6

About (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide

(Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide (PubChem CID 108842743) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
PubChem CID108842743
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H36N4O3/c1-19(28-12-21-8-22(13-28)10-23(9-21)14-28)30-27(33)24(15-29)17-32-6-4-31(5-7-32)16-20-2-3-25-26(11-20)35-18-34-25/h2-3,11,17,19,21-23H,4-10,12-14,16,18H2,1H3,(H,30,33)/b24-17-
InChIKeyZWNAKJWWCUGGCV-ULJHMMPZSA-N
XLogP3.66
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108818911
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854292
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98341416
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 98369566
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822699
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile
CID 108841289
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829399
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824562
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108842507
(Z)-N-[1-(1-adamantyl)ethyl]-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]prop-2-enamide
CID 108842741
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108829026

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide (CID 108842743) is (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide is CC(NC(=O)/C(C#N)=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
The InChIKey is ZWNAKJWWCUGGCV-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-19(28-12-21-8-22(13-28)10-23(9-21)14-28)30-27(33)24(15-29)17-32-6-4-31(5-7-32)16-20-2-3-25-26(11-20)35-18-34-25/h2-3,11,17,19,21-23H,4-10,12-14,16,18H2,1H3,(H,30,33)/b24-17-.
What are the key properties of (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
(Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide has a molecular weight of 476.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108842743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).