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

C21H29N5O3 — CID 108855976

IUPACbutyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCN1CCNCC1
InChIInChI=1S/C21H29N5O3/c1-2-3-14-29-21(28)18-6-4-5-7-19(18)25-20(27)17(15-22)16-24-10-13-26-11-8-23-9-12-26/h4-7,16,23-24H,2-3,8-14H2,1H3,(H,25,27)/b17-16-
InChIKeyQGJXBLLVEGQORN-MSUUIHNZSA-N
MW399.50 g/mol
LogP1.48
Rot. Bonds10

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

butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate (PubChem CID 108855976) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate
PubChem CID108855976
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCN1CCNCC1
InChIInChI=1S/C21H29N5O3/c1-2-3-14-29-21(28)18-6-4-5-7-19(18)25-20(27)17(15-22)16-24-10-13-26-11-8-23-9-12-26/h4-7,16,23-24H,2-3,8-14H2,1H3,(H,25,27)/b17-16-
InChIKeyQGJXBLLVEGQORN-MSUUIHNZSA-N
XLogP1.48
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
butyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855949
butyl 2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856193
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
butyl 2-[[(Z)-2-cyano-3-(2,2-diethoxyethylamino)prop-2-enoyl]amino]benzoate
CID 108856205
methyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851437
butyl 2-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856190
butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856189
butyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enoyl]amino]benzoate
CID 108856037
butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108856056
butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856154
ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate
CID 108826860

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate (CID 108855976) is butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCN1CCNCC1.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate?
The InChIKey is QGJXBLLVEGQORN-MSUUIHNZSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-2-3-14-29-21(28)18-6-4-5-7-19(18)25-20(27)17(15-22)16-24-10-13-26-11-8-23-9-12-26/h4-7,16,23-24H,2-3,8-14H2,1H3,(H,25,27)/b17-16-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate has a molecular weight of 399.50 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108855976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).