butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

C27H32N4O3 — CID 108856154

IUPACbutyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O3/c1-2-3-17-34-27(33)24-11-7-8-12-25(24)30-26(32)22(18-28)19-29-23-13-15-31(16-14-23)20-21-9-5-4-6-10-21/h4-12,19,23,29H,2-3,13-17,20H2,1H3,(H,30,32)/b22-19-
InChIKeyPNDUGXZGFXYEGT-QOCHGBHMSA-N
MW460.58 g/mol
LogP4.24
Rot. Bonds10

About butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108856154) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108856154
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Namebutyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O3/c1-2-3-17-34-27(33)24-11-7-8-12-25(24)30-26(32)22(18-28)19-29-23-13-15-31(16-14-23)20-21-9-5-4-6-10-21/h4-12,19,23,29H,2-3,13-17,20H2,1H3,(H,30,32)/b22-19-
InChIKeyPNDUGXZGFXYEGT-QOCHGBHMSA-N
XLogP4.24
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
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)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108856050
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843486
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827542
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825678
butyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855949
butyl 2-[[(Z)-2-cyano-3-(2-piperazin-1-ylethylamino)prop-2-enoyl]amino]benzoate
CID 108855976
butyl 2-[[(Z)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108855909
butyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855938
butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108856056

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (CID 108856154) is butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is PNDUGXZGFXYEGT-QOCHGBHMSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-2-3-17-34-27(33)24-11-7-8-12-25(24)30-26(32)22(18-28)19-29-23-13-15-31(16-14-23)20-21-9-5-4-6-10-21/h4-12,19,23,29H,2-3,13-17,20H2,1H3,(H,30,32)/b22-19-.
What are the key properties of butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 460.58 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108856154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).