tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate

C18H27N3O2 — CID 107444554

IUPACtert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNc1ccccc1C#N)C(C)(C)C
InChIInChI=1S/C18H27N3O2/c1-17(2,3)21(16(22)23-18(4,5)6)12-11-20-15-10-8-7-9-14(15)13-19/h7-10,20H,11-12H2,1-6H3
InChIKeyYNSDKVRTRIHOKR-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate

tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate (PubChem CID 107444554) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate
PubChem CID107444554
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCNc1ccccc1C#N)C(C)(C)C
InChIInChI=1S/C18H27N3O2/c1-17(2,3)21(16(22)23-18(4,5)6)12-11-20-15-10-8-7-9-14(15)13-19/h7-10,20H,11-12H2,1-6H3
InChIKeyYNSDKVRTRIHOKR-UHFFFAOYSA-N
XLogP4.01
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-tert-butyl-N-[2-(2,6-difluoroanilino)ethyl]carbamate
CID 107444769
tert-butyl N-[2-(benzylamino)ethyl]-N-tert-butylcarbamate
CID 107444459
tert-butyl N-tert-butyl-N-[2-(4-hydroxyanilino)ethyl]carbamate
CID 107445236
tert-butyl N-tert-butyl-N-[2-(tert-butylamino)ethyl]carbamate
CID 107444428
tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate
CID 158592393
tert-butyl N-tert-butyl-N-[2-(2-methylbut-3-yn-2-ylamino)ethyl]carbamate
CID 107445680
tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate
CID 146493437
3-(2-cyanoanilino)-N,N-diethylpropanamide
CID 54935351
methyl 2-[2-(2-cyano-4-fluoroanilino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 68729847
tert-butyl N-tert-butyl-N-[2-(methoxyamino)ethyl]carbamate
CID 107445980
tert-butyl N-tert-butyl-N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 107445970
2-(2-cyanoanilino)ethylurea
CID 83111551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate (CID 107444554) is tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate is CC(C)(C)OC(=O)N(CCNc1ccccc1C#N)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate?
The InChIKey is YNSDKVRTRIHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-17(2,3)21(16(22)23-18(4,5)6)12-11-20-15-10-8-7-9-14(15)13-19/h7-10,20H,11-12H2,1-6H3.
What are the key properties of tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate?
tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[2-(2-cyanoanilino)ethyl]carbamate is sourced from PubChem (CID 107444554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).