butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate

C26H30N4O3 — CID 108856116

IUPACbutyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C26H30N4O3/c1-3-4-16-33-26(32)23-10-5-6-11-24(23)28-25(31)21(18-27)19-29-12-14-30(15-13-29)22-9-7-8-20(2)17-22/h5-11,17,19H,3-4,12-16H2,1-2H3,(H,28,31)/b21-19-
InChIKeyUNUOTVNYAXIAOC-VZCXRCSSSA-N
MW446.55 g/mol
LogP4.12
Rot. Bonds8

About butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate (PubChem CID 108856116) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate
PubChem CID108856116
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C26H30N4O3/c1-3-4-16-33-26(32)23-10-5-6-11-24(23)28-25(31)21(18-27)19-29-12-14-30(15-13-29)22-9-7-8-20(2)17-22/h5-11,17,19H,3-4,12-16H2,1-2H3,(H,28,31)/b21-19-
InChIKeyUNUOTVNYAXIAOC-VZCXRCSSSA-N
XLogP4.12
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827133
ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108827151
butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
CID 108856037
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108828618
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108860215
butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108856056
(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108834560
ethyl 2-[[(Z)-2-cyano-3-morpholin-4-ylprop-2-enoyl]amino]benzoate
CID 108826936
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate (CID 108856116) is butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is UNUOTVNYAXIAOC-VZCXRCSSSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-4-16-33-26(32)23-10-5-6-11-24(23)28-25(31)21(18-27)19-29-12-14-30(15-13-29)22-9-7-8-20(2)17-22/h5-11,17,19H,3-4,12-16H2,1-2H3,(H,28,31)/b21-19-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 446.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108856116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).