benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate

C21H33N3O4 — CID 146599653

IUPACbenzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)23-18-10-14-24(15-11-18)13-7-12-22-19(25)27-16-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-16H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJQUKJJGVWFTZMM-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.29
Rot. Bonds7

About benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate

benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate (PubChem CID 146599653) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
PubChem CID146599653
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Namebenzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)23-18-10-14-24(15-11-18)13-7-12-22-19(25)27-16-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-16H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyJQUKJJGVWFTZMM-UHFFFAOYSA-N
XLogP3.29
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 171383376
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
benzyl N-[5-(3-hydroxypyrrolidin-1-yl)pentyl]carbamate
CID 151856393
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylcarbamic acid
CID 90951819

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate (CID 146599653) is benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCCNC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate?
The InChIKey is JQUKJJGVWFTZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-21(2,3)28-20(26)23-18-10-14-24(15-11-18)13-7-12-22-19(25)27-16-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-16H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate?
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate has a molecular weight of 391.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate is sourced from PubChem (CID 146599653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).