tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

C25H31N3O4 — CID 45280915

IUPACtert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)28-15-7-10-20(17-28)23(30)27-21-13-11-19(12-14-21)22(29)26-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,20H,7,10,15-17H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyOURJOCZTBZEHSC-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 45280915) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID45280915
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)C1
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)28-15-7-10-20(17-28)23(30)27-21-13-11-19(12-14-21)22(29)26-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,20H,7,10,15-17H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyOURJOCZTBZEHSC-UHFFFAOYSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280927
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
methyl 2-[[4-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetate
CID 55607181
tert-butyl 3-[[4-(ethylsulfonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55960977
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554251
2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid
CID 119220485
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 45280915) is tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is OURJOCZTBZEHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)28-15-7-10-20(17-28)23(30)27-21-13-11-19(12-14-21)22(29)26-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,20H,7,10,15-17H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 45280915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).