tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate

C27H51N3O4 — CID 139906636

IUPACtert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCN(CC1CCNCC1)C(=O)OC(C)(C)C)CC1CCCCC1
InChIInChI=1S/C27H51N3O4/c1-26(2,3)33-24(31)29(20-22-12-8-7-9-13-22)18-10-11-19-30(25(32)34-27(4,5)6)21-23-14-16-28-17-15-23/h22-23,28H,7-21H2,1-6H3
InChIKeyJPOWYKIAZMWUNE-UHFFFAOYSA-N
MW481.72 g/mol
LogP5.82
Rot. Bonds9

About tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate

tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate (PubChem CID 139906636) has the molecular formula C27H51N3O4 and a molecular weight of 481.72 g/mol. Its IUPAC name is tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate
PubChem CID139906636
Molecular FormulaC27H51N3O4
Molecular Weight481.72 g/mol
Exact Mass481.39
IUPAC Nametert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCN(CC1CCNCC1)C(=O)OC(C)(C)C)CC1CCCCC1
InChIInChI=1S/C27H51N3O4/c1-26(2,3)33-24(31)29(20-22-12-8-7-9-13-22)18-10-11-19-30(25(32)34-27(4,5)6)21-23-14-16-28-17-15-23/h22-23,28H,7-21H2,1-6H3
InChIKeyJPOWYKIAZMWUNE-UHFFFAOYSA-N
XLogP5.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(cyclohexylmethyl)-N-piperidin-4-ylcarbamate
CID 22120289
tert-butyl N-(2-methylpropyl)-N-(piperidin-4-ylmethyl)carbamate
CID 157021829
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate
CID 130191685
tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate
CID 134211422
tert-butyl N-(piperidin-4-ylmethyl)-N-(trifluoromethyl)carbamate
CID 71629089
tert-butyl N-ethyl-N-[2-(piperidin-4-ylmethylamino)ethyl]carbamate
CID 107245368
tert-butyl N-(cyclobutylmethyl)-N-prop-2-ynylcarbamate
CID 132851274
tert-butyl N-(3-cyclohexylpropyl)-N-methylcarbamate
CID 91223647
3-cyclohexyl-N-ethyl-N-(piperidin-4-ylmethyl)propanamide
CID 79720313
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propyl]carbamate
CID 135248450
tert-butyl N-methyl-N-[2-(piperidin-4-ylmethylamino)ethyl]carbamate
CID 107245065
tert-butyl N-cyclopropyl-N-[3-(piperidin-4-ylmethylamino)propyl]carbamate
CID 107242902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate (CID 139906636) is tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate is CC(C)(C)OC(=O)N(CCCCN(CC1CCNCC1)C(=O)OC(C)(C)C)CC1CCCCC1.
What is the InChIKey of tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate?
The InChIKey is JPOWYKIAZMWUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O4/c1-26(2,3)33-24(31)29(20-22-12-8-7-9-13-22)18-10-11-19-30(25(32)34-27(4,5)6)21-23-14-16-28-17-15-23/h22-23,28H,7-21H2,1-6H3.
What are the key properties of tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate?
tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate has a molecular weight of 481.72 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate is sourced from PubChem (CID 139906636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).