tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate

C18H26FN3O2 — CID 114017992

IUPACtert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H26FN3O2/c1-5-6-15(12-22-17(23)24-18(2,3)4)21-11-13-7-8-16(19)14(9-13)10-20/h7-9,15,21H,5-6,11-12H2,1-4H3,(H,22,23)
InChIKeyNFSODFDXCQSDLM-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate

tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate (PubChem CID 114017992) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
PubChem CID114017992
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Nametert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H26FN3O2/c1-5-6-15(12-22-17(23)24-18(2,3)4)21-11-13-7-8-16(19)14(9-13)10-20/h7-9,15,21H,5-6,11-12H2,1-4H3,(H,22,23)
InChIKeyNFSODFDXCQSDLM-UHFFFAOYSA-N
XLogP3.48
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
CID 107251345
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]butyl]carbamate
CID 107686110
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[2-[(4-fluorophenyl)methylamino]butyl]carbamate
CID 107251081
tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate
CID 107253855
2-[(3-cyano-4-fluorophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 107880417
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253581

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate (CID 114017992) is tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate is CCCC(CNC(=O)OC(C)(C)C)NCc1ccc(F)c(C#N)c1.
What is the InChIKey of tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate?
The InChIKey is NFSODFDXCQSDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-5-6-15(12-22-17(23)24-18(2,3)4)21-11-13-7-8-16(19)14(9-13)10-20/h7-9,15,21H,5-6,11-12H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate?
tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate has a molecular weight of 335.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate is sourced from PubChem (CID 114017992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).