tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate

C17H29N3O3 — CID 103387291

IUPACtert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCc1ccccn1
InChIInChI=1S/C17H29N3O3/c1-17(2,3)23-16(21)19-11-7-9-15(13-22-4)20-12-14-8-5-6-10-18-14/h5-6,8,10,15,20H,7,9,11-13H2,1-4H3,(H,19,21)
InChIKeyZKZRSZBLCKJCKI-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.49
Rot. Bonds9

About tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate

tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate (PubChem CID 103387291) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate
PubChem CID103387291
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCc1ccccn1
InChIInChI=1S/C17H29N3O3/c1-17(2,3)23-16(21)19-11-7-9-15(13-22-4)20-12-14-8-5-6-10-18-14/h5-6,8,10,15,20H,7,9,11-13H2,1-4H3,(H,19,21)
InChIKeyZKZRSZBLCKJCKI-UHFFFAOYSA-N
XLogP2.49
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 103753218
tert-butyl N-[5-methoxy-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pentyl]carbamate
CID 103389660
tert-butyl N-[5-methoxy-4-(1,2-oxazol-5-ylmethylamino)pentyl]carbamate
CID 106415302
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
tert-butyl N-[4-(furan-2-ylmethylamino)-5-methoxypentyl]carbamate
CID 103386932
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
tert-butyl N-[5-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]pentyl]carbamate
CID 103389416
tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate
CID 103389364
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231
tert-butyl N-[5-methoxy-4-(2-methylpropylamino)pentyl]carbamate
CID 103386975
tert-butyl N-[4-[(2-hydroxy-2-methylpropyl)amino]-5-methoxypentyl]carbamate
CID 103390147
tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate
CID 106220539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate (CID 103387291) is tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate is COCC(CCCNC(=O)OC(C)(C)C)NCc1ccccn1.
What is the InChIKey of tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate?
The InChIKey is ZKZRSZBLCKJCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-17(2,3)23-16(21)19-11-7-9-15(13-22-4)20-12-14-8-5-6-10-18-14/h5-6,8,10,15,20H,7,9,11-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate?
tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate has a molecular weight of 323.44 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate is sourced from PubChem (CID 103387291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).