(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide

C18H23ClN4O2 — CID 108839633

IUPAC(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCN1CCOCC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O2/c19-17-4-2-15(3-5-17)13-22-18(24)16(12-20)14-21-6-1-7-23-8-10-25-11-9-23/h2-5,14,21H,1,6-11,13H2,(H,22,24)/b16-14-
InChIKeyFRSDUTJBQABYIC-PEZBUJJGSA-N
MW362.86 g/mol
LogP1.68
Rot. Bonds8

About (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide (PubChem CID 108839633) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide
PubChem CID108839633
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCN1CCOCC1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O2/c19-17-4-2-15(3-5-17)13-22-18(24)16(12-20)14-21-6-1-7-23-8-10-25-11-9-23/h2-5,14,21H,1,6-11,13H2,(H,22,24)/b16-14-
InChIKeyFRSDUTJBQABYIC-PEZBUJJGSA-N
XLogP1.68
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 51.68
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

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108839574
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837388
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863161
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835157
(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815450
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839644
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pentylamino)prop-2-enamide
CID 108863041
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enamide
CID 108857472
(Z)-2-cyano-3-(3-methoxypropylamino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862940
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-morpholin-4-ylethylamino)prop-2-enamide
CID 108821769
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863021

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide?
The IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide (CID 108839633) is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide is N#C/C(=C/NCCCN1CCOCC1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide?
The InChIKey is FRSDUTJBQABYIC-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c19-17-4-2-15(3-5-17)13-22-18(24)16(12-20)14-21-6-1-7-23-8-10-25-11-9-23/h2-5,14,21H,1,6-11,13H2,(H,22,24)/b16-14-.
What are the key properties of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide?
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide has a molecular weight of 362.86 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enamide is sourced from PubChem (CID 108839633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).