1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide

C34H44N4O3 — CID 161134519

IUPAC1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide
SMILESCC(N)c1cccc(N2CCOCC2)c1.CCC(NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H26N2O2.C12H18N2O/c1-2-21(23-22(25)12-11-18-7-4-3-5-8-18)19-9-6-10-20(17-19)24-13-15-26-16-14-24;1-10(13)11-3-2-4-12(9-11)14-5-7-15-8-6-14/h3-12,17,21H,2,13-16H2,1H3,(H,23,25);2-4,9-10H,5-8,13H2,1H3/b12-11+;
InChIKeyUMPTWKRCOYDFMC-CALJPSDSSA-N
MW556.75 g/mol
LogP5.35
Rot. Bonds8

About 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide

1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide (PubChem CID 161134519) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide
PubChem CID161134519
Molecular FormulaC34H44N4O3
Molecular Weight556.75 g/mol
Exact Mass556.34
IUPAC Name1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide
SMILESCC(N)c1cccc(N2CCOCC2)c1.CCC(NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H26N2O2.C12H18N2O/c1-2-21(23-22(25)12-11-18-7-4-3-5-8-18)19-9-6-10-20(17-19)24-13-15-26-16-14-24;1-10(13)11-3-2-4-12(9-11)14-5-7-15-8-6-14/h3-12,17,21H,2,13-16H2,1H3,(H,23,25);2-4,9-10H,5-8,13H2,1H3/b12-11+;
InChIKeyUMPTWKRCOYDFMC-CALJPSDSSA-N
XLogP5.35
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91490345
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
(E)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]-3-phenylprop-2-enamide
CID 58633349
(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 10249664
(E)-3-(3-methylphenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 48664048
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
CID 71843424
(E)-3-(3-fluorophenyl)-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9148657
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922
3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 90887955
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
1-(3-morpholin-4-ylphenyl)ethylcarbamic acid
CID 22605465

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide?
The IUPAC name of 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide (CID 161134519) is 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide?
The canonical SMILES for 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide is CC(N)c1cccc(N2CCOCC2)c1.CCC(NC(=O)/C=C/c1ccccc1)c1cccc(N2CCOCC2)c1.
What is the InChIKey of 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide?
The InChIKey is UMPTWKRCOYDFMC-CALJPSDSSA-N. The full InChI is InChI=1S/C22H26N2O2.C12H18N2O/c1-2-21(23-22(25)12-11-18-7-4-3-5-8-18)19-9-6-10-20(17-19)24-13-15-26-16-14-24;1-10(13)11-3-2-4-12(9-11)14-5-7-15-8-6-14/h3-12,17,21H,2,13-16H2,1H3,(H,23,25);2-4,9-10H,5-8,13H2,1H3/b12-11+;.
What are the key properties of 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide?
1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide has a molecular weight of 556.75 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 161134519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).