tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C21H31N3O3 — CID 21070243

IUPACtert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)N(C(=O)C(Cc1ccc(C#N)cc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H31N3O3/c1-14(2)24(15(3)4)19(25)18(23-20(26)27-21(5,6)7)12-16-8-10-17(13-22)11-9-16/h8-11,14-15,18H,12H2,1-7H3,(H,23,26)
InChIKeyDSGCPFRQEPGPCR-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 21070243) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID21070243
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)N(C(=O)C(Cc1ccc(C#N)cc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C21H31N3O3/c1-14(2)24(15(3)4)19(25)18(23-20(26)27-21(5,6)7)12-16-8-10-17(13-22)11-9-16/h8-11,14-15,18H,12H2,1-7H3,(H,23,26)
InChIKeyDSGCPFRQEPGPCR-UHFFFAOYSA-N
XLogP3.64
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl 2-[[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18068675
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214846
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214757
tert-butyl N-[1-(4-cyanoanilino)-4-cyclopropyl-1-oxobutan-2-yl]carbamate
CID 170156000
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[3-(4-cyanophenyl)propyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54475906
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068783
methyl 2-[[2-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18214859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 21070243) is tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate is CC(C)N(C(=O)C(Cc1ccc(C#N)cc1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DSGCPFRQEPGPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(2)24(15(3)4)19(25)18(23-20(26)27-21(5,6)7)12-16-8-10-17(13-22)11-9-16/h8-11,14-15,18H,12H2,1-7H3,(H,23,26).
What are the key properties of tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 373.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 21070243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).