(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide

C22H25N3O3 — CID 122682464

IUPAC(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
SMILESCCC(O)CNC(=O)/C(C#N)=C/c1ccc2cc(N3CCOCC3)ccc2c1
InChIInChI=1S/C22H25N3O3/c1-2-21(26)15-24-22(27)19(14-23)12-16-3-4-18-13-20(6-5-17(18)11-16)25-7-9-28-10-8-25/h3-6,11-13,21,26H,2,7-10,15H2,1H3,(H,24,27)/b19-12+
InChIKeyPGXZZRXQPCSWJJ-XDHOZWIPSA-N
MW379.46 g/mol
LogP2.47
Rot. Bonds6

About (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide

(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide (PubChem CID 122682464) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
PubChem CID122682464
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
SMILESCCC(O)CNC(=O)/C(C#N)=C/c1ccc2cc(N3CCOCC3)ccc2c1
InChIInChI=1S/C22H25N3O3/c1-2-21(26)15-24-22(27)19(14-23)12-16-3-4-18-13-20(6-5-17(18)11-16)25-7-9-28-10-8-25/h3-6,11-13,21,26H,2,7-10,15H2,1H3,(H,24,27)/b19-12+
InChIKeyPGXZZRXQPCSWJJ-XDHOZWIPSA-N
XLogP2.47
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.47
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

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144927992
(E)-2-cyano-N-[(4,6-dihydroxyoxan-2-yl)methyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide
CID 144928034
2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
CID 123343494
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118401032
2-[2-(2-methoxyethoxy)ethoxy]ethyl (Z)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
CID 177411368
(E)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-propan-2-ylprop-2-enamide
CID 7939296
(E)-1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide;(E)-2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)prop-2-enamide;(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide;(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)prop-2-enamide;(E)-1-cyano-2-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide;(E)-2-cyano-3-[6-(dipropylamino)naphthalen-2-yl]-N-(2-hydroxybutyl)prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-(6-morpholin-4-ylnaphthalen-2-yl)ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(E)-1-cyano-N-(2-hydroxybutyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide;(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide
CID 167545083
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-3-[6-(aziridin-1-yl)naphthalen-2-yl]-2-cyano-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]prop-2-enamide
CID 166480664
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(E)-2-cyano-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)thiophen-2-yl]prop-2-enamide;(E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]prop-2-enamide;(E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide;(E)-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[2-(2-propoxyethoxy)ethyl]prop-2-enamide;2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enoate;2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enoate
CID 163888055
butan-1-ol;(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane;propane
CID 145041551

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide (CID 122682464) is (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide is CCC(O)CNC(=O)/C(C#N)=C/c1ccc2cc(N3CCOCC3)ccc2c1.
What is the InChIKey of (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide?
The InChIKey is PGXZZRXQPCSWJJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-21(26)15-24-22(27)19(14-23)12-16-3-4-18-13-20(6-5-17(18)11-16)25-7-9-28-10-8-25/h3-6,11-13,21,26H,2,7-10,15H2,1H3,(H,24,27)/b19-12+.
What are the key properties of (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide?
(E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-hydroxybutyl)-3-(6-morpholin-4-ylnaphthalen-2-yl)prop-2-enamide is sourced from PubChem (CID 122682464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).