N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide

C17H27FN2O2 — CID 145498993

IUPACN-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide
SMILESCCCC1=C(CCCNC(=O)CNC(=O)CC)C(F)CC=C1
InChIInChI=1S/C17H27FN2O2/c1-3-7-13-8-5-10-15(18)14(13)9-6-11-19-17(22)12-20-16(21)4-2/h5,8,15H,3-4,6-7,9-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyJETHHZYSFRBNTQ-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.80
Rot. Bonds9

About N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide

N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide (PubChem CID 145498993) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide
PubChem CID145498993
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC NameN-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide
SMILESCCCC1=C(CCCNC(=O)CNC(=O)CC)C(F)CC=C1
InChIInChI=1S/C17H27FN2O2/c1-3-7-13-8-5-10-15(18)14(13)9-6-11-19-17(22)12-20-16(21)4-2/h5,8,15H,3-4,6-7,9-12H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyJETHHZYSFRBNTQ-UHFFFAOYSA-N
XLogP2.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2888937
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CID 2291103
N-(tert-butyl)-N'-[2-(1-cyclohexen-1-yl)ethyl]ethanediamide
CID 2914644
N1-butyl-N2-(2-(cyclohex-1-en-1-yl)ethyl)oxalamide
CID 21212892
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 45584886
N-(4-methylhepta-4,6-dien-2-yl)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanamide
CID 91413361
N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorocyclohexa-1,5-dien-1-yl)propanamide
CID 145077823
(6Z)-9-fluoro-5-methylidene-N-[2-[methyl(propyl)amino]ethyl]undeca-6,10-dienamide
CID 163930461
(3Z,5Z)-N-(4,4-difluorocyclohexyl)-3-ethenyl-2-(prop-2-enylamino)-4-(trifluoromethyl)hepta-3,5-dienamide
CID 166078128
(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethenyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide;molecular hydrogen
CID 166078277
(Z)-2-[2-[[(2S)-2-aminoheptanoyl]amino]propanoylamino]-4-[(Z)-prop-1-enyl]hept-4-enamide;ethane;1,1,1-trifluoropropane
CID 169180608
(2S)-2-amino-N-[(2S)-1-[(1-amino-3-cyclohexa-1,5-dien-1-yl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]pentanamide;1,1,1-trifluoro-2-methylpropane
CID 169180657

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide?
The IUPAC name of N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide (CID 145498993) is N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide.
What is the SMILES notation for N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide?
The canonical SMILES for N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide is CCCC1=C(CCCNC(=O)CNC(=O)CC)C(F)CC=C1.
What is the InChIKey of N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide?
The InChIKey is JETHHZYSFRBNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-3-7-13-8-5-10-15(18)14(13)9-6-11-19-17(22)12-20-16(21)4-2/h5,8,15H,3-4,6-7,9-12H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide?
N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide has a molecular weight of 310.41 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(6-fluoro-2-propylcyclohexa-1,3-dien-1-yl)propylamino]-2-oxoethyl]propanamide is sourced from PubChem (CID 145498993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).