butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate

C18H23N3O3 — CID 108855858

IUPACbutyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCC
InChIInChI=1S/C18H23N3O3/c1-3-5-11-24-18(23)15-8-6-7-9-16(15)21-17(22)14(12-19)13-20-10-4-2/h6-9,13,20H,3-5,10-11H2,1-2H3,(H,21,22)/b14-13-
InChIKeyHVOBFGUSGUSWCV-YPKPFQOOSA-N
MW329.40 g/mol
LogP2.99
Rot. Bonds9

About butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate (PubChem CID 108855858) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
PubChem CID108855858
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCC
InChIInChI=1S/C18H23N3O3/c1-3-5-11-24-18(23)15-8-6-7-9-16(15)21-17(22)14(12-19)13-20-10-4-2/h6-9,13,20H,3-5,10-11H2,1-2H3,(H,21,22)/b14-13-
InChIKeyHVOBFGUSGUSWCV-YPKPFQOOSA-N
XLogP2.99
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate
CID 108855976
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)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855938
butyl 2-[[(Z)-3-(3-bromoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856079
butyl 2-[[(Z)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108855909
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate (CID 108855858) is butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NCCC.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate?
The InChIKey is HVOBFGUSGUSWCV-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-5-11-24-18(23)15-8-6-7-9-16(15)21-17(22)14(12-19)13-20-10-4-2/h6-9,13,20H,3-5,10-11H2,1-2H3,(H,21,22)/b14-13-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108855858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).