2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride

C21H29ClN4O3 — CID 108845700

IUPAC2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)CC2)c1C.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-14(2)19(21(27)28)23-20(26)17(12-22)13-24-8-10-25(11-9-24)18-7-5-6-15(3)16(18)4;/h5-7,13-14,19H,8-11H2,1-4H3,(H,23,26)(H,27,28);1H/b17-13-;
InChIKeyIDVRYEFFKHMHTF-VSORCOHTSA-N
MW420.94 g/mol
LogP2.48
Rot. Bonds6

About 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride

2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride (PubChem CID 108845700) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
PubChem CID108845700
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)CC2)c1C.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-14(2)19(21(27)28)23-20(26)17(12-22)13-24-8-10-25(11-9-24)18-7-5-6-15(3)16(18)4;/h5-7,13-14,19H,8-11H2,1-4H3,(H,23,26)(H,27,28);1H/b17-13-;
InChIKeyIDVRYEFFKHMHTF-VSORCOHTSA-N
XLogP2.48
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.48
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-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propan-2-ylprop-2-enamide;hydrochloride
CID 108829748
(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108834578
(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-(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
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845535
2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845565
(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-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
CID 108848312
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide
CID 108816711

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride (CID 108845700) is 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C)CC2)c1C.Cl.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is IDVRYEFFKHMHTF-VSORCOHTSA-N. The full InChI is InChI=1S/C21H28N4O3.ClH/c1-14(2)19(21(27)28)23-20(26)17(12-22)13-24-8-10-25(11-9-24)18-7-5-6-15(3)16(18)4;/h5-7,13-14,19H,8-11H2,1-4H3,(H,23,26)(H,27,28);1H/b17-13-;.
What are the key properties of 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride?
2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 108845700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).