tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate

C16H30N2O3 — CID 106220539

IUPACtert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate
SMILESC#CCCCNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C16H30N2O3/c1-6-7-8-11-17-14(13-20-5)10-9-12-18-15(19)21-16(2,3)4/h1,14,17H,7-13H2,2-5H3,(H,18,19)
InChIKeyIILWGFYLEZDGQT-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.31
Rot. Bonds10

About tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate

tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate (PubChem CID 106220539) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate
PubChem CID106220539
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate
SMILESC#CCCCNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C16H30N2O3/c1-6-7-8-11-17-14(13-20-5)10-9-12-18-15(19)21-16(2,3)4/h1,14,17H,7-13H2,2-5H3,(H,18,19)
InChIKeyIILWGFYLEZDGQT-UHFFFAOYSA-N
XLogP2.31
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate
CID 103387651
tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate
CID 106234166
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-[4-(2-butoxyethylamino)-5-methoxypentyl]carbamate
CID 103389448
tert-butyl N-[5-methoxy-4-[[(E)-pent-3-enyl]amino]pentyl]carbamate
CID 103390947
tert-butyl N-[4-(2,3-dimethylbutylamino)-5-methoxypentyl]carbamate
CID 103390094
tert-butyl N-[4-[2-[ethyl(methyl)amino]ethylamino]-5-methoxypentyl]carbamate
CID 103389814
tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate
CID 103390984
tert-butyl N-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate
CID 107241392
tert-butyl N-[5-methoxy-4-(propan-2-ylamino)pentyl]carbamate
CID 103386966
tert-butyl N-[5-methoxy-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentyl]carbamate
CID 103387888

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate (CID 106220539) is tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate is C#CCCCNC(CCCNC(=O)OC(C)(C)C)COC.
What is the InChIKey of tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate?
The InChIKey is IILWGFYLEZDGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-6-7-8-11-17-14(13-20-5)10-9-12-18-15(19)21-16(2,3)4/h1,14,17H,7-13H2,2-5H3,(H,18,19).
What are the key properties of tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate?
tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate has a molecular weight of 298.43 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate is sourced from PubChem (CID 106220539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).