tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate

C18H27N3O2 — CID 103387974

IUPACtert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C18H27N3O2/c1-13(11-20-16(22)23-17(2,3)4)21-15-9-7-14(8-10-15)18(5,6)12-19/h7-10,13,21H,11H2,1-6H3,(H,20,22)
InChIKeyOMVOQSYCNBDDEU-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate

tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate (PubChem CID 103387974) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate
PubChem CID103387974
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C18H27N3O2/c1-13(11-20-16(22)23-17(2,3)4)21-15-9-7-14(8-10-15)18(5,6)12-19/h7-10,13,21H,11H2,1-6H3,(H,20,22)
InChIKeyOMVOQSYCNBDDEU-UHFFFAOYSA-N
XLogP3.81
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[4-(ethylcarbamoyl)anilino]propyl]carbamate
CID 103388662
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
tert-butyl N-[2-[(6-methylsulfonyl-3-pyridinyl)amino]propyl]carbamate
CID 103387988
tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate
CID 103387940
tert-butyl N-[2-[4-(1H-imidazol-5-yl)anilino]propyl]carbamate
CID 103388551
2-methyl-2-[4-(nonan-2-ylamino)phenyl]propanenitrile
CID 43674379
tert-butyl N-[2-(4-ethoxy-3-methoxyanilino)propyl]carbamate
CID 103388467
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate (CID 103387974) is tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate?
The InChIKey is OMVOQSYCNBDDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(11-20-16(22)23-17(2,3)4)21-15-9-7-14(8-10-15)18(5,6)12-19/h7-10,13,21H,11H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate?
tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate is sourced from PubChem (CID 103387974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).