tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate

C17H27N3O3 — CID 91885508

IUPACtert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyLDXDSDSWWMTDPA-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate

tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate (PubChem CID 91885508) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate
PubChem CID91885508
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyLDXDSDSWWMTDPA-UHFFFAOYSA-N
XLogP2.78
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.78
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

Norcotinine
CID 413
Tert-Butyl [(2s)-1-({3-Oxo-3-[(Pyridin-3-Ylmethyl)amino]propyl}sulfanyl)-3-Phenylpropan-2-Yl]carbamate
CID 91885509
3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 871256
10-Undecenamide, N-(4-pyridylmethyl)-
CID 294304
Demethylcotinine
CID 92223
tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
CID 137628296
tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
CID 137628297
tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
CID 137628298
2-(2-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 6466927
3-acetamido-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 24819620
N-(pyridin-4-ylmethyl)cyclohexanecarboxamide
CID 823684
4-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 836347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate (CID 91885508) is tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1.
What is the InChIKey of tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate?
The InChIKey is LDXDSDSWWMTDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate?
tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-oxo-6-(pyridin-3-ylmethylamino)hexyl]carbamate is sourced from PubChem (CID 91885508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).