tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate

C14H27N3O3 — CID 103387651

IUPACtert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCCC#N
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(18)17-9-5-7-12(11-19-4)16-10-6-8-15/h12,16H,5-7,9-11H2,1-4H3,(H,17,18)
InChIKeyJLUUEPOXZALKCV-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.81
Rot. Bonds9

About tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate

tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate (PubChem CID 103387651) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate
PubChem CID103387651
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nametert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCCC#N
InChIInChI=1S/C14H27N3O3/c1-14(2,3)20-13(18)17-9-5-7-12(11-19-4)16-10-6-8-15/h12,16H,5-7,9-11H2,1-4H3,(H,17,18)
InChIKeyJLUUEPOXZALKCV-UHFFFAOYSA-N
XLogP1.81
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.81
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-[5-methoxy-4-(pent-4-ynylamino)pentyl]carbamate
CID 106220539
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-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate
CID 106234166
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-[2-[(5-amino-1-methoxypentan-2-yl)amino]ethyl]carbamate
CID 107241392
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-[5-methoxy-4-(propan-2-ylamino)pentyl]carbamate
CID 103386966
tert-butyl N-[5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)pentyl]carbamate
CID 106289739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate (CID 103387651) is tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate is COCC(CCCNC(=O)OC(C)(C)C)NCCC#N.
What is the InChIKey of tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate?
The InChIKey is JLUUEPOXZALKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-14(2,3)20-13(18)17-9-5-7-12(11-19-4)16-10-6-8-15/h12,16H,5-7,9-11H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate?
tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate has a molecular weight of 285.39 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-cyanoethylamino)-5-methoxypentyl]carbamate is sourced from PubChem (CID 103387651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).