tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate

C14H30N4O2 — CID 110936777

IUPACtert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
SMILESC/N=C(\NC)NCCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H30N4O2/c1-11(2)18(13(19)20-14(3,4)5)10-8-9-17-12(15-6)16-7/h11H,8-10H2,1-7H3,(H2,15,16,17)
InChIKeyWAAKMQWIPAFEHY-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate

tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate (PubChem CID 110936777) has the molecular formula C14H30N4O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
PubChem CID110936777
Molecular FormulaC14H30N4O2
Molecular Weight286.42 g/mol
Exact Mass286.24
IUPAC Nametert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate
SMILESC/N=C(\NC)NCCCN(C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H30N4O2/c1-11(2)18(13(19)20-14(3,4)5)10-8-9-17-12(15-6)16-7/h11H,8-10H2,1-7H3,(H2,15,16,17)
InChIKeyWAAKMQWIPAFEHY-UHFFFAOYSA-N
XLogP1.82
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (8aS)-3-(2-methylpropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97056179
tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate
CID 11694555
t-Butyl 2-(t-butylamino)-5,6-dihydropyrimidine-1(4h)-carboxylate
CID 169502401
tert-butyl 3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75469216
tert-butyl (8aR)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324733
tert-butyl (8aS)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324734
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466162
tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109471603
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]carbamate
CID 109471867
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 109473076
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-propan-2-ylcarbamate
CID 109473077

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate (CID 110936777) is tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate is C/N=C(\NC)NCCCN(C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
The InChIKey is WAAKMQWIPAFEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2/c1-11(2)18(13(19)20-14(3,4)5)10-8-9-17-12(15-6)16-7/h11H,8-10H2,1-7H3,(H2,15,16,17).
What are the key properties of tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate?
tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate has a molecular weight of 286.42 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 110936777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).