tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate

C25H30N2O4 — CID 60552319

IUPACtert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C25H30N2O4/c1-17-8-10-18(11-9-17)22(28)19-12-14-27(15-13-19)23(29)20-6-5-7-21(16-20)26-24(30)31-25(2,3)4/h5-11,16,19H,12-15H2,1-4H3,(H,26,30)
InChIKeyUSDSMMCYOCLPJC-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate

tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 60552319) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
PubChem CID60552319
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)cc1
InChIInChI=1S/C25H30N2O4/c1-17-8-10-18(11-9-17)22(28)19-12-14-27(15-13-19)23(29)20-6-5-7-21(16-20)26-24(30)31-25(2,3)4/h5-11,16,19H,12-15H2,1-4H3,(H,26,30)
InChIKeyUSDSMMCYOCLPJC-UHFFFAOYSA-N
XLogP5.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 55904279
tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
CID 60559054
N-[3-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]acetamide
CID 25474514
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
tert-butyl N-[3-(2-methylpiperidine-1-carbonyl)phenyl]carbamate
CID 24537551
tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9271219
tert-butyl N-[1-[4-(4-methylbenzoyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55956466
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 124882776
tert-butyl N-[3-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]carbamate
CID 134061268
3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 55956075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate (CID 60552319) is tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate is Cc1ccc(C(=O)C2CCN(C(=O)c3cccc(NC(=O)OC(C)(C)C)c3)CC2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate?
The InChIKey is USDSMMCYOCLPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17-8-10-18(11-9-17)22(28)19-12-14-27(15-13-19)23(29)20-6-5-7-21(16-20)26-24(30)31-25(2,3)4/h5-11,16,19H,12-15H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate?
tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 422.53 g/mol, XLogP of 5.08, 4 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-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 60552319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).