tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate

C25H40N4O3 — CID 18173596

IUPACtert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC2CCN(C(=O)NCC3CCCC3)CC2)cc1
InChIInChI=1S/C25H40N4O3/c1-25(2,3)32-24(31)26-15-12-19-8-10-21(11-9-19)28-22-13-16-29(17-14-22)23(30)27-18-20-6-4-5-7-20/h8-11,20,22,28H,4-7,12-18H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyWNCMROGPCCPFMJ-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.53
Rot. Bonds7

About tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate (PubChem CID 18173596) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate
PubChem CID18173596
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Nametert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC2CCN(C(=O)NCC3CCCC3)CC2)cc1
InChIInChI=1S/C25H40N4O3/c1-25(2,3)32-24(31)26-15-12-19-8-10-21(11-9-19)28-22-13-16-29(17-14-22)23(30)27-18-20-6-4-5-7-20/h8-11,20,22,28H,4-7,12-18H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyWNCMROGPCCPFMJ-UHFFFAOYSA-N
XLogP4.53
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate (CID 18173596) is tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(NC2CCN(C(=O)NCC3CCCC3)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate?
The InChIKey is WNCMROGPCCPFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-25(2,3)32-24(31)26-15-12-19-8-10-21(11-9-19)28-22-13-16-29(17-14-22)23(30)27-18-20-6-4-5-7-20/h8-11,20,22,28H,4-7,12-18H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate has a molecular weight of 444.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 18173596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).