tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate

C23H40N2O3 — CID 22006341

IUPACtert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCNCCCCCO)Cc1ccccc1
InChIInChI=1S/C23H40N2O3/c1-23(2,3)28-22(27)25(20-21-14-8-6-9-15-21)18-12-5-4-10-16-24-17-11-7-13-19-26/h6,8-9,14-15,24,26H,4-5,7,10-13,16-20H2,1-3H3
InChIKeyZQUQADMBCAKGGG-UHFFFAOYSA-N
MW392.58 g/mol
LogP4.74
Rot. Bonds14

About tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate

tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate (PubChem CID 22006341) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
PubChem CID22006341
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Nametert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCNCCCCCO)Cc1ccccc1
InChIInChI=1S/C23H40N2O3/c1-23(2,3)28-22(27)25(20-21-14-8-6-9-15-21)18-12-5-4-10-16-24-17-11-7-13-19-26/h6,8-9,14-15,24,26H,4-5,7,10-13,16-20H2,1-3H3
InChIKeyZQUQADMBCAKGGG-UHFFFAOYSA-N
XLogP4.74
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
CID 59035591
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate (CID 22006341) is tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCNCCCCCO)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate?
The InChIKey is ZQUQADMBCAKGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-23(2,3)28-22(27)25(20-21-14-8-6-9-15-21)18-12-5-4-10-16-24-17-11-7-13-19-26/h6,8-9,14-15,24,26H,4-5,7,10-13,16-20H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate?
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate has a molecular weight of 392.58 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate is sourced from PubChem (CID 22006341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).