(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile

C20H21N3O3 — CID 108830652

IUPAC(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C\Nc2cccc3c(O)cccc23)CC(C)O1
InChIInChI=1S/C20H21N3O3/c1-13-11-23(12-14(2)26-13)20(25)15(9-21)10-22-18-7-3-6-17-16(18)5-4-8-19(17)24/h3-8,10,13-14,22,24H,11-12H2,1-2H3/b15-10-
InChIKeyNKVAABORDGNLCH-GDNBJRDFSA-N
MW351.41 g/mol
LogP3.00
Rot. Bonds3

About (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile

(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile (PubChem CID 108830652) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
PubChem CID108830652
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C\Nc2cccc3c(O)cccc23)CC(C)O1
InChIInChI=1S/C20H21N3O3/c1-13-11-23(12-14(2)26-13)20(25)15(9-21)10-22-18-7-3-6-17-16(18)5-4-8-19(17)24/h3-8,10,13-14,22,24H,11-12H2,1-2H3/b15-10-
InChIKeyNKVAABORDGNLCH-GDNBJRDFSA-N
XLogP3.00
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-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
4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108830599
methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108830796
2-[4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108830739
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108832508
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108854800
(Z)-3-(benzhydrylamino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830645
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830932
(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830633
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838453

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile (CID 108830652) is (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile is CC1CN(C(=O)/C(C#N)=C\Nc2cccc3c(O)cccc23)CC(C)O1.
What is the InChIKey of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile?
The InChIKey is NKVAABORDGNLCH-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13-11-23(12-14(2)26-13)20(25)15(9-21)10-22-18-7-3-6-17-16(18)5-4-8-19(17)24/h3-8,10,13-14,22,24H,11-12H2,1-2H3/b15-10-.
What are the key properties of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile?
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile has a molecular weight of 351.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile is sourced from PubChem (CID 108830652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).