tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate

C16H31N3O2 — CID 111811348

IUPACtert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
SMILESC=C(C)C/N=C(\N)NCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-13(2)12-19-15(17)18-11-9-7-6-8-10-14(20)21-16(3,4)5/h1,6-12H2,2-5H3,(H3,17,18,19)
InChIKeyCCAFDDOYCVJYJD-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.76
Rot. Bonds9

About tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate

tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate (PubChem CID 111811348) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
PubChem CID111811348
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
SMILESC=C(C)C/N=C(\N)NCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O2/c1-13(2)12-19-15(17)18-11-9-7-6-8-10-14(20)21-16(3,4)5/h1,6-12H2,2-5H3,(H3,17,18,19)
InChIKeyCCAFDDOYCVJYJD-UHFFFAOYSA-N
XLogP2.76
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
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

tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490
tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111100682
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811339
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 20-(chloromethoxycarbonylamino)icosanoate
CID 177225136
N,N-diethyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111054612
2-(2-methylprop-2-enyl)-1-(5-piperidin-1-ylpentyl)guanidine
CID 111809668
tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate
CID 111804904
iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472
tert-butyl 7-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111831685
3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate?
The IUPAC name of tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate (CID 111811348) is tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate?
The canonical SMILES for tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate is C=C(C)C/N=C(\N)NCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate?
The InChIKey is CCAFDDOYCVJYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-13(2)12-19-15(17)18-11-9-7-6-8-10-14(20)21-16(3,4)5/h1,6-12H2,2-5H3,(H3,17,18,19).
What are the key properties of tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate?
tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate has a molecular weight of 297.44 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 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111811348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).