tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate

C18H27N3O2 — CID 103818452

IUPACtert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
SMILESCC(C)(CCC#N)CNc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)21-15-9-7-14(8-10-15)20-13-18(4,5)11-6-12-19/h7-10,20H,6,11,13H2,1-5H3,(H,21,22)
InChIKeyQRZVYISZWSLZDH-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.78
Rot. Bonds6

About tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate

tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate (PubChem CID 103818452) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
PubChem CID103818452
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
SMILESCC(C)(CCC#N)CNc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)21-15-9-7-14(8-10-15)20-13-18(4,5)11-6-12-19/h7-10,20H,6,11,13H2,1-5H3,(H,21,22)
InChIKeyQRZVYISZWSLZDH-UHFFFAOYSA-N
XLogP4.78
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 115743193
N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide
CID 115743549
tert-butyl N-[4-[2-(cyanomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamate
CID 142495438
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate
CID 68551182
tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate
CID 86859446
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
tert-butyl N-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]carbamate
CID 107239514
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate (CID 103818452) is tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate is CC(C)(CCC#N)CNc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate?
The InChIKey is QRZVYISZWSLZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)21-15-9-7-14(8-10-15)20-13-18(4,5)11-6-12-19/h7-10,20H,6,11,13H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate?
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate is sourced from PubChem (CID 103818452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).