3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide

C17H21Cl3N2O — CID 3096947

IUPAC3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(NC1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H21Cl3N2O/c18-17(19,20)16(21-14-9-5-2-6-10-14)22-15(23)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14,16,21H,2,5-6,9-10H2,(H,22,23)
InChIKeyMXDFEARPGGHAJN-UHFFFAOYSA-N
MW375.73 g/mol
LogP4.43
Rot. Bonds5

About 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide

3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide (PubChem CID 3096947) has the molecular formula C17H21Cl3N2O and a molecular weight of 375.73 g/mol. Its IUPAC name is 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide
PubChem CID3096947
Molecular FormulaC17H21Cl3N2O
Molecular Weight375.73 g/mol
Exact Mass374.07
IUPAC Name3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(NC1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H21Cl3N2O/c18-17(19,20)16(21-14-9-5-2-6-10-14)22-15(23)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14,16,21H,2,5-6,9-10H2,(H,22,23)
InChIKeyMXDFEARPGGHAJN-UHFFFAOYSA-N
XLogP4.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.73
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-3-phenyl-N-[(1R)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 7024671
(Z)-3-phenyl-N-[2,2,2-trichloro-1-(2-phenylethylamino)ethyl]prop-2-enamide
CID 21177421
N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide
CID 1100413
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate
CID 127040867
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-N-[1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-8-ylcarbamothioylamino)-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 178128725
4-[[2,2,2-trichloro-1-(3-phenylprop-2-enoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2829977
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55691057
methyl 2-[[(1S)-2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]benzoate
CID 35580368
(E)-N-[(2S)-1-[2-(cyclohexanecarbonyl)hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9327221

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide?
The IUPAC name of 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide (CID 3096947) is 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide?
The canonical SMILES for 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide is O=C(C=Cc1ccccc1)NC(NC1CCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide?
The InChIKey is MXDFEARPGGHAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl3N2O/c18-17(19,20)16(21-14-9-5-2-6-10-14)22-15(23)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,14,16,21H,2,5-6,9-10H2,(H,22,23).
What are the key properties of 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide?
3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide has a molecular weight of 375.73 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2,2,2-trichloro-1-(cyclohexylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 3096947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).