tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate

C25H36N4O3 — CID 54142143

IUPACtert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1NC(=O)N(c1cccc(C#N)c1)C1CCCCCC1
InChIInChI=1S/C25H36N4O3/c1-25(2,3)32-24(31)28-16-9-8-15-22(28)27-23(30)29(20-12-6-4-5-7-13-20)21-14-10-11-19(17-21)18-26/h10-11,14,17,20,22H,4-9,12-13,15-16H2,1-3H3,(H,27,30)
InChIKeyOBVNDOVYJYPYQR-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.54
Rot. Bonds3

About tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate

tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate (PubChem CID 54142143) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate
PubChem CID54142143
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Nametert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1NC(=O)N(c1cccc(C#N)c1)C1CCCCCC1
InChIInChI=1S/C25H36N4O3/c1-25(2,3)32-24(31)28-16-9-8-15-22(28)27-23(30)29(20-12-6-4-5-7-13-20)21-14-10-11-19(17-21)18-26/h10-11,14,17,20,22H,4-9,12-13,15-16H2,1-3H3,(H,27,30)
InChIKeyOBVNDOVYJYPYQR-UHFFFAOYSA-N
XLogP5.54
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
CID 114239633
3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea
CID 54434825
tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate
CID 57285820
tert-butyl 2-[2-[2-(3-cyanophenyl)-2-oxoethoxy]-2-oxoethyl]piperidine-1-carboxylate
CID 86629012
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
CID 62780707
tert-butyl 2-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 71631560
tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
CID 175149425
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate
CID 67090563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate (CID 54142143) is tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1NC(=O)N(c1cccc(C#N)c1)C1CCCCCC1.
What is the InChIKey of tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate?
The InChIKey is OBVNDOVYJYPYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-25(2,3)32-24(31)28-16-9-8-15-22(28)27-23(30)29(20-12-6-4-5-7-13-20)21-14-10-11-19(17-21)18-26/h10-11,14,17,20,22H,4-9,12-13,15-16H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate?
tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate has a molecular weight of 440.59 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3-cyanophenyl)-cycloheptylcarbamoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 54142143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).