tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate

C19H28ClN3O3 — CID 75466771

IUPACtert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(NC(=O)N2CCCC(N(C)C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O3/c1-13-8-9-14(11-16(13)20)21-17(24)23-10-6-7-15(12-23)22(5)18(25)26-19(2,3)4/h8-9,11,15H,6-7,10,12H2,1-5H3,(H,21,24)
InChIKeyDHEFOWIKROWGOU-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.51
Rot. Bonds2

About tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 75466771) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate
PubChem CID75466771
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Nametert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(NC(=O)N2CCCC(N(C)C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O3/c1-13-8-9-14(11-16(13)20)21-17(24)23-10-6-7-15(12-23)22(5)18(25)26-19(2,3)4/h8-9,11,15H,6-7,10,12H2,1-5H3,(H,21,24)
InChIKeyDHEFOWIKROWGOU-UHFFFAOYSA-N
XLogP4.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate (CID 75466771) is tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate is Cc1ccc(NC(=O)N2CCCC(N(C)C(=O)OC(C)(C)C)C2)cc1Cl.
What is the InChIKey of tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is DHEFOWIKROWGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-13-8-9-14(11-16(13)20)21-17(24)23-10-6-7-15(12-23)22(5)18(25)26-19(2,3)4/h8-9,11,15H,6-7,10,12H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 381.90 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 75466771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).