tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate

C17H32N2O3 — CID 103390984

IUPACtert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate
SMILESC#CCC(CC)NC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C17H32N2O3/c1-7-10-14(8-2)19-15(13-21-6)11-9-12-18-16(20)22-17(3,4)5/h1,14-15,19H,8-13H2,2-6H3,(H,18,20)
InChIKeyOBRQQVCAMHGVJR-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.70
Rot. Bonds10

About tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate

tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate (PubChem CID 103390984) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate
PubChem CID103390984
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate
SMILESC#CCC(CC)NC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C17H32N2O3/c1-7-10-14(8-2)19-15(13-21-6)11-9-12-18-16(20)22-17(3,4)5/h1,14-15,19H,8-13H2,2-6H3,(H,18,20)
InChIKeyOBRQQVCAMHGVJR-UHFFFAOYSA-N
XLogP2.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.70
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-[5-methoxy-4-(propan-2-ylamino)pentyl]carbamate
CID 103386966
tert-butyl N-[4-(3,3-dimethylbutan-2-ylamino)-5-methoxypentyl]carbamate
CID 103390924
tert-butyl N-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate
CID 106220539
tert-butyl N-[5-methoxy-4-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 103387404
tert-butyl N-[4-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-methoxypentyl]carbamate
CID 103390318
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-cyanoethylamino)-5-methoxypentyl]carbamate
CID 103387651
tert-butyl N-[4-(2-butoxyethylamino)-5-methoxypentyl]carbamate
CID 103389448
tert-butyl N-[5-methoxy-4-(4-methylsulfinylbutan-2-ylamino)pentyl]carbamate
CID 103391054
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate (CID 103390984) is tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate is C#CCC(CC)NC(CCCNC(=O)OC(C)(C)C)COC.
What is the InChIKey of tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate?
The InChIKey is OBRQQVCAMHGVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-7-10-14(8-2)19-15(13-21-6)11-9-12-18-16(20)22-17(3,4)5/h1,14-15,19H,8-13H2,2-6H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate?
tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate has a molecular weight of 312.45 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(hex-5-yn-3-ylamino)-5-methoxypentyl]carbamate is sourced from PubChem (CID 103390984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).