tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate

C17H34N4O2 — CID 109484339

IUPACtert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
SMILESC=CCCCCCN(C)/C(=N/C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O2/c1-7-8-9-10-11-14-21(6)15(18-5)19-12-13-20-16(22)23-17(2,3)4/h7H,1,8-14H2,2-6H3,(H,18,19)(H,20,22)
InChIKeyUSJGXLSOMUOKLQ-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.76
Rot. Bonds9

About tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate

tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate (PubChem CID 109484339) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
PubChem CID109484339
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
SMILESC=CCCCCCN(C)/C(=N/C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O2/c1-7-8-9-10-11-14-21(6)15(18-5)19-12-13-20-16(22)23-17(2,3)4/h7H,1,8-14H2,2-6H3,(H,18,19)(H,20,22)
InChIKeyUSJGXLSOMUOKLQ-UHFFFAOYSA-N
XLogP2.76
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.76
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate
CID 109483865
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 109483309
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-methoxyethyl)acetamide
CID 109483505
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 109497711
1-hept-6-enyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483880
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate (CID 109484339) is tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate is C=CCCCCCN(C)/C(=N/C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate?
The InChIKey is USJGXLSOMUOKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-7-8-9-10-11-14-21(6)15(18-5)19-12-13-20-16(22)23-17(2,3)4/h7H,1,8-14H2,2-6H3,(H,18,19)(H,20,22).
What are the key properties of tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate has a molecular weight of 326.49 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate is sourced from PubChem (CID 109484339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).