(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride

C20H29ClN4O — CID 108834578

IUPAC(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
SMILESCCC(C)NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2C)CC1.Cl
InChIInChI=1S/C20H28N4O.ClH/c1-5-16(3)22-20(25)18(13-21)14-23-9-11-24(12-10-23)19-8-6-7-15(2)17(19)4;/h6-8,14,16H,5,9-12H2,1-4H3,(H,22,25);1H/b18-14-;
InChIKeyDKIAJWNTLBQMSV-NYAKATHWSA-N
MW376.93 g/mol
LogP3.17
Rot. Bonds5

About (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride

(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride (PubChem CID 108834578) has the molecular formula C20H29ClN4O and a molecular weight of 376.93 g/mol. Its IUPAC name is (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
PubChem CID108834578
Molecular FormulaC20H29ClN4O
Molecular Weight376.93 g/mol
Exact Mass376.20
IUPAC Name(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
SMILESCCC(C)NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2C)CC1.Cl
InChIInChI=1S/C20H28N4O.ClH/c1-5-16(3)22-20(25)18(13-21)14-23-9-11-24(12-10-23)19-8-6-7-15(2)17(19)4;/h6-8,14,16H,5,9-12H2,1-4H3,(H,22,25);1H/b18-14-;
InChIKeyDKIAJWNTLBQMSV-NYAKATHWSA-N
XLogP3.17
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.17
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'}

Analyze (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propan-2-ylprop-2-enamide;hydrochloride
CID 108829748
2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
CID 108845700
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847566
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848312
(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108834560
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855389
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851296
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride
CID 108832351
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860234
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844582
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108841639

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride?
The IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride (CID 108834578) is (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride is CCC(C)NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2C)CC1.Cl.
What is the InChIKey of (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride?
The InChIKey is DKIAJWNTLBQMSV-NYAKATHWSA-N. The full InChI is InChI=1S/C20H28N4O.ClH/c1-5-16(3)22-20(25)18(13-21)14-23-9-11-24(12-10-23)19-8-6-7-15(2)17(19)4;/h6-8,14,16H,5,9-12H2,1-4H3,(H,22,25);1H/b18-14-;.
What are the key properties of (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride?
(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride has a molecular weight of 376.93 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 108834578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).