2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile

C21H21N3O3 — CID 4603539

IUPAC2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(OCc2ccccc2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C21H21N3O3/c22-14-18(21(25)24-10-12-26-13-11-24)15-23-19-6-8-20(9-7-19)27-16-17-4-2-1-3-5-17/h1-9,15,23H,10-13,16H2
InChIKeyAGPIKVVSDSSRBX-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.94
Rot. Bonds6

About 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile

2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile (PubChem CID 4603539) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile
PubChem CID4603539
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(OCc2ccccc2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C21H21N3O3/c22-14-18(21(25)24-10-12-26-13-11-24)15-23-19-6-8-20(9-7-19)27-16-17-4-2-1-3-5-17/h1-9,15,23H,10-13,16H2
InChIKeyAGPIKVVSDSSRBX-UHFFFAOYSA-N
XLogP2.94
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

molecular hydrogen;N-(4-phenylmethoxyphenyl)morpholine-4-carboxamide
CID 143052664
(Z)-3-(3,5-diiodo-4-phenylmethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126098442
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339
(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
(Z)-3-(dibenzylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843721
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-bromoanilino)prop-2-enenitrile
CID 108861392
pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 6293172
2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
CID 134603737
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108861556
(E)-2-fluoro-1-morpholin-4-yl-3-(4-phenylmethoxyphenyl)pent-2-en-1-one
CID 71741100
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012
(Z)-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 170911396

Frequently Asked Questions

What is the IUPAC name of 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile?
The IUPAC name of 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile (CID 4603539) is 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile.
What is the SMILES notation for 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile?
The canonical SMILES for 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile is N#CC(=CNc1ccc(OCc2ccccc2)cc1)C(=O)N1CCOCC1.
What is the InChIKey of 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile?
The InChIKey is AGPIKVVSDSSRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-14-18(21(25)24-10-12-26-13-11-24)15-23-19-6-8-20(9-7-19)27-16-17-4-2-1-3-5-17/h1-9,15,23H,10-13,16H2.
What are the key properties of 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile?
2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile has a molecular weight of 363.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 4603539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).