1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine

C16H34N4 — CID 111194924

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine
SMILESCCCCCC(C)N/C(=N\C)NCC(C1CC1)N(C)C
InChIInChI=1S/C16H34N4/c1-6-7-8-9-13(2)19-16(17-3)18-12-15(20(4)5)14-10-11-14/h13-15H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyCCKULWJWXQUVAJ-UHFFFAOYSA-N
MW282.48 g/mol
LogP2.46
Rot. Bonds9

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine (PubChem CID 111194924) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine
PubChem CID111194924
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine
SMILESCCCCCC(C)N/C(=N\C)NCC(C1CC1)N(C)C
InChIInChI=1S/C16H34N4/c1-6-7-8-9-13(2)19-16(17-3)18-12-15(20(4)5)14-10-11-14/h13-15H,6-12H2,1-5H3,(H2,17,18,19)
InChIKeyCCKULWJWXQUVAJ-UHFFFAOYSA-N
XLogP2.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002730
ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111828474
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255649
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine
CID 111793761
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962357
1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111762486
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-heptan-2-yl-2-methylguanidine
CID 111195298
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine
CID 111212869
1-butan-2-yl-3-[2-[cyclopropyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110945531
1-tert-butyl-3-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methylguanidine
CID 110964719
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195457

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine (CID 111194924) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine is CCCCCC(C)N/C(=N\C)NCC(C1CC1)N(C)C.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine?
The InChIKey is CCKULWJWXQUVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-6-7-8-9-13(2)19-16(17-3)18-12-15(20(4)5)14-10-11-14/h13-15H,6-12H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine has a molecular weight of 282.48 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine is sourced from PubChem (CID 111194924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).