2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide

C17H27FN2O2 — CID 123815884

IUPAC2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide
SMILESCOC1CC(CNC(=O)C(N)CC2CCCCC2)=CC=C1F
InChIInChI=1S/C17H27FN2O2/c1-22-16-10-13(7-8-14(16)18)11-20-17(21)15(19)9-12-5-3-2-4-6-12/h7-8,12,15-16H,2-6,9-11,19H2,1H3,(H,20,21)
InChIKeyLZTQNCOFDHBUNB-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.60
Rot. Bonds6

About 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide

2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide (PubChem CID 123815884) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide.

Molecular Properties

Compound Name2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide
PubChem CID123815884
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Name2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide
SMILESCOC1CC(CNC(=O)C(N)CC2CCCCC2)=CC=C1F
InChIInChI=1S/C17H27FN2O2/c1-22-16-10-13(7-8-14(16)18)11-20-17(21)15(19)9-12-5-3-2-4-6-12/h7-8,12,15-16H,2-6,9-11,19H2,1H3,(H,20,21)
InChIKeyLZTQNCOFDHBUNB-UHFFFAOYSA-N
XLogP2.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide?
The IUPAC name of 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide (CID 123815884) is 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide.
What is the SMILES notation for 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide?
The canonical SMILES for 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide is COC1CC(CNC(=O)C(N)CC2CCCCC2)=CC=C1F.
What is the InChIKey of 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide?
The InChIKey is LZTQNCOFDHBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-22-16-10-13(7-8-14(16)18)11-20-17(21)15(19)9-12-5-3-2-4-6-12/h7-8,12,15-16H,2-6,9-11,19H2,1H3,(H,20,21).
What are the key properties of 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide?
2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide has a molecular weight of 310.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclohexyl-N-[(4-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)methyl]propanamide is sourced from PubChem (CID 123815884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).