pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate

C20H25N3O4 — CID 6293172

IUPACpentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(N/C=C(\C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H25N3O4/c1-2-3-4-11-27-20(25)16-5-7-18(8-6-16)22-15-17(14-21)19(24)23-9-12-26-13-10-23/h5-8,15,22H,2-4,9-13H2,1H3/b17-15+
InChIKeyRKUXAVAIZUWMDN-BMRADRMJSA-N
MW371.44 g/mol
LogP2.71
Rot. Bonds8

About pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate

pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 6293172) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
PubChem CID6293172
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namepentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(N/C=C(\C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H25N3O4/c1-2-3-4-11-27-20(25)16-5-7-18(8-6-16)22-15-17(14-21)19(24)23-9-12-26-13-10-23/h5-8,15,22H,2-4,9-13H2,1H3/b17-15+
InChIKeyRKUXAVAIZUWMDN-BMRADRMJSA-N
XLogP2.71
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.71
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 pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 108843656
(Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843689
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile
CID 4603539
methyl 4-[[2-(morpholine-4-carbonyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 21236218
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
CID 108854944
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339
propyl 4-(2,2-dicyanoethenylamino)benzoate
CID 17134916
ethyl 4-[3-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1129074
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108830796

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate (CID 6293172) is pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate is CCCCCOC(=O)c1ccc(N/C=C(\C#N)C(=O)N2CCOCC2)cc1.
What is the InChIKey of pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is RKUXAVAIZUWMDN-BMRADRMJSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-2-3-4-11-27-20(25)16-5-7-18(8-6-16)22-15-17(14-21)19(24)23-9-12-26-13-10-23/h5-8,15,22H,2-4,9-13H2,1H3/b17-15+.
What are the key properties of pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate?
pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 371.44 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 6293172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).