(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile

C23H25N3O2 — CID 108830645

IUPAC(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C\NC(c2ccccc2)c2ccccc2)CC(C)O1
InChIInChI=1S/C23H25N3O2/c1-17-15-26(16-18(2)28-17)23(27)21(13-24)14-25-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,14,17-18,22,25H,15-16H2,1-2H3/b21-14-
InChIKeyZNNAEIIFVFNDTF-STZFKDTASA-N
MW375.47 g/mol
LogP3.41
Rot. Bonds5

About (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 108830645) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
PubChem CID108830645
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C\NC(c2ccccc2)c2ccccc2)CC(C)O1
InChIInChI=1S/C23H25N3O2/c1-17-15-26(16-18(2)28-17)23(27)21(13-24)14-25-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,14,17-18,22,25H,15-16H2,1-2H3/b21-14-
InChIKeyZNNAEIIFVFNDTF-STZFKDTASA-N
XLogP3.41
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.41
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
(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830633
4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108830599
(Z)-N-benzhydryl-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
CID 108840285
(Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830585
2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108830739
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108830652
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile
CID 108830836
methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108830796
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]acetate
CID 108830903
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830932
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[2-(4-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108830856

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile (CID 108830645) is (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile is CC1CN(C(=O)/C(C#N)=C\NC(c2ccccc2)c2ccccc2)CC(C)O1.
What is the InChIKey of (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is ZNNAEIIFVFNDTF-STZFKDTASA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17-15-26(16-18(2)28-17)23(27)21(13-24)14-25-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,14,17-18,22,25H,15-16H2,1-2H3/b21-14-.
What are the key properties of (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 375.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108830645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).