1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine

C29H37FN2OS — CID 145369083

IUPAC1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)C3)cc1.CCc1ccc(F)cc1.CNC(C)C
InChIInChI=1S/C17H17NOS.C8H9F.C4H11N/c1-2-20-16-7-3-12(4-8-16)11-18-17(19)14-6-5-13-9-15(13)10-14;1-2-7-3-5-8(9)6-4-7;1-4(2)5-3/h3-8,10H,2,9,11H2,1H3,(H,18,19);3-6H,2H2,1H3;4-5H,1-3H3
InChIKeyISLCICLOIWKFLR-UHFFFAOYSA-N
MW480.69 g/mol
LogP6.64
Rot. Bonds7

About 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine

1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine (PubChem CID 145369083) has the molecular formula C29H37FN2OS and a molecular weight of 480.69 g/mol. Its IUPAC name is 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine.

Molecular Properties

Compound Name1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine
PubChem CID145369083
Molecular FormulaC29H37FN2OS
Molecular Weight480.69 g/mol
Exact Mass480.26
IUPAC Name1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)C3)cc1.CCc1ccc(F)cc1.CNC(C)C
InChIInChI=1S/C17H17NOS.C8H9F.C4H11N/c1-2-20-16-7-3-12(4-8-16)11-18-17(19)14-6-5-13-9-15(13)10-14;1-2-7-3-5-8(9)6-4-7;1-4(2)5-3/h3-8,10H,2,9,11H2,1H3,(H,18,19);3-6H,2H2,1H3;4-5H,1-3H3
InChIKeyISLCICLOIWKFLR-UHFFFAOYSA-N
XLogP6.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine with MolForge

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Related Compounds

N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane
CID 145315152
2-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369048
N-[(3,5-difluorophenyl)methyl]-4-ethylbenzamide
CID 71822308
N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110794525
(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 163872641
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
3-acetamido-N-[(4-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfanylbenzamide
CID 5143379
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 145369019
1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432947
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
3-amino-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 43436899
N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102370

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine?
The IUPAC name of 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine (CID 145369083) is 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine.
What is the SMILES notation for 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine?
The canonical SMILES for 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine is CCSc1ccc(CNC(=O)c2ccc3c(c2)C3)cc1.CCc1ccc(F)cc1.CNC(C)C.
What is the InChIKey of 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine?
The InChIKey is ISLCICLOIWKFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS.C8H9F.C4H11N/c1-2-20-16-7-3-12(4-8-16)11-18-17(19)14-6-5-13-9-15(13)10-14;1-2-7-3-5-8(9)6-4-7;1-4(2)5-3/h3-8,10H,2,9,11H2,1H3,(H,18,19);3-6H,2H2,1H3;4-5H,1-3H3.
What are the key properties of 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine?
1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine has a molecular weight of 480.69 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine is sourced from PubChem (CID 145369083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).