tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate

C14H25N3O2 — CID 91277949

IUPACtert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate
SMILESC#CN/C(=N\C)C(C)N(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-8-10-17(13(18)19-14(4,5)6)11(3)12(15-7)16-9-2/h2,11H,8,10H2,1,3-7H3,(H,15,16)
InChIKeyXUWRQBVWVYPCEQ-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate

tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate (PubChem CID 91277949) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate
PubChem CID91277949
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nametert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate
SMILESC#CN/C(=N\C)C(C)N(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-8-10-17(13(18)19-14(4,5)6)11(3)12(15-7)16-9-2/h2,11H,8,10H2,1,3-7H3,(H,15,16)
InChIKeyXUWRQBVWVYPCEQ-UHFFFAOYSA-N
XLogP2.23
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl5-imino-1,4-diazepane-1-carboxylatehydrochloride
CID 22617732
tert-butyl N-(2-(4,5-dihydro-1H-imidazol-2-yl)ethyl)-N-methylcarbamate
CID 132343787
Tert-butyl 5-imino-1,4-diazepane-1-carboxylate
CID 22617733
Tert-butyl 3-amino-5-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
CID 53987042
Tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate
CID 67761414
Tert-butyl 3-amino-5-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
CID 67761573
Tert-butyl 3-amino-7-methyl-2,5,6,7-tetrahydro-1,4-diazepine-1-carboxylate;hydrochloride
CID 67761757
tert-butyl N-[1-(ethylamino)-1-methyliminopentan-2-yl]-N-methylcarbamate
CID 123848410
tert-butyl N-ethyl-N-[2-methylimino-2-(propan-2-ylamino)ethyl]carbamate
CID 146385560
tert-butyl 6-(propylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397845
tert-butyl 6-(propan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397846
tert-butyl 6-(butan-2-ylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397849

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate (CID 91277949) is tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate is C#CN/C(=N\C)C(C)N(CCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate?
The InChIKey is XUWRQBVWVYPCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-8-10-17(13(18)19-14(4,5)6)11(3)12(15-7)16-9-2/h2,11H,8,10H2,1,3-7H3,(H,15,16).
What are the key properties of tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate?
tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate has a molecular weight of 267.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(ethynylamino)-1-methyliminopropan-2-yl]-N-propylcarbamate is sourced from PubChem (CID 91277949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).