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

C16H20N4O2 — CID 108830585

IUPAC(Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C\Nc2ccc(N)cc2)CC(C)O1
InChIInChI=1S/C16H20N4O2/c1-11-9-20(10-12(2)22-11)16(21)13(7-17)8-19-15-5-3-14(18)4-6-15/h3-6,8,11-12,19H,9-10,18H2,1-2H3/b13-8-
InChIKeyHULVXTMUBLHYHB-JYRVWZFOSA-N
MW300.36 g/mol
LogP1.72
Rot. Bonds3

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

(Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 108830585) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
PubChem CID108830585
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
SMILESCC1CN(C(=O)/C(C#N)=C\Nc2ccc(N)cc2)CC(C)O1
InChIInChI=1S/C16H20N4O2/c1-11-9-20(10-12(2)22-11)16(21)13(7-17)8-19-15-5-3-14(18)4-6-15/h3-6,8,11-12,19H,9-10,18H2,1-2H3/b13-8-
InChIKeyHULVXTMUBLHYHB-JYRVWZFOSA-N
XLogP1.72
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-3-anilino-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830737
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-(2,6-dimethylmorpholine-4-carbonyl)-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108830652
(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)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[2-(4-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108830856
(Z)-3-(4-aminoanilino)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108863628
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-(2-ethoxyanilino)prop-2-enenitrile
CID 108830836
(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830633
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]acetate
CID 108830903

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile (CID 108830585) is (Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile is CC1CN(C(=O)/C(C#N)=C\Nc2ccc(N)cc2)CC(C)O1.
What is the InChIKey of (Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is HULVXTMUBLHYHB-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11-9-20(10-12(2)22-11)16(21)13(7-17)8-19-15-5-3-14(18)4-6-15/h3-6,8,11-12,19H,9-10,18H2,1-2H3/b13-8-.
What are the key properties of (Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 300.36 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-aminoanilino)-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108830585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).