(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile

C17H20ClN3O2 — CID 108830633

IUPAC(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C\NCc2ccccc2Cl)CC(C)O1
InChIInChI=1S/C17H20ClN3O2/c1-12-10-21(11-13(2)23-12)17(22)15(7-19)9-20-8-14-5-3-4-6-16(14)18/h3-6,9,12-13,20H,8,10-11H2,1-2H3/b15-9-
InChIKeyFAYNYOAONFSACC-DHDCSXOGSA-N
MW333.82 g/mol
LogP2.47
Rot. Bonds4

About (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 108830633) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
PubChem CID108830633
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C\NCc2ccccc2Cl)CC(C)O1
InChIInChI=1S/C17H20ClN3O2/c1-12-10-21(11-13(2)23-12)17(22)15(7-19)9-20-8-14-5-3-4-6-16(14)18/h3-6,9,12-13,20H,8,10-11H2,1-2H3/b15-9-
InChIKeyFAYNYOAONFSACC-DHDCSXOGSA-N
XLogP2.47
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737
N-[(2-chlorophenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)-2-oxoacetamide
CID 108503887
(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830645
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832030
2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108830739
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]acetate
CID 108830903
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[2-(4-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108830856
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile
CID 108830836
(Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830585
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862565
4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108830599

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile (CID 108830633) is (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile is CC1CN(C(=O)/C(C#N)=C\NCc2ccccc2Cl)CC(C)O1.
What is the InChIKey of (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is FAYNYOAONFSACC-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-12-10-21(11-13(2)23-12)17(22)15(7-19)9-20-8-14-5-3-4-6-16(14)18/h3-6,9,12-13,20H,8,10-11H2,1-2H3/b15-9-.
What are the key properties of (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 333.82 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108830633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).