1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine

C14H32N4 — CID 111760661

IUPAC1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCNC(C)(C)C
InChIInChI=1S/C14H32N4/c1-6-8-9-10-16-13(15-7-2)17-11-12-18-14(3,4)5/h18H,6-12H2,1-5H3,(H2,15,16,17)
InChIKeyVQYMFPABBHUCOV-UHFFFAOYSA-N
MW256.44 g/mol
LogP2.12
Rot. Bonds8

About 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine

1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine (PubChem CID 111760661) has the molecular formula C14H32N4 and a molecular weight of 256.44 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine
PubChem CID111760661
Molecular FormulaC14H32N4
Molecular Weight256.44 g/mol
Exact Mass256.26
IUPAC Name1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine
SMILESCCCCC/N=C(\NCC)NCCNC(C)(C)C
InChIInChI=1S/C14H32N4/c1-6-8-9-10-16-13(15-7-2)17-11-12-18-14(3,4)5/h18H,6-12H2,1-5H3,(H2,15,16,17)
InChIKeyVQYMFPABBHUCOV-UHFFFAOYSA-N
XLogP2.12
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
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-(tert-butylamino)ethyl]-3-ethyl-2-hexylguanidine
CID 111761467
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111130141
1,2,3-trihexylguanidine
CID 173050322
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
2-butyl-1-[2-(tert-butylamino)ethyl]guanidine;hydroiodide
CID 111803437
2-(3-cyclopropylpropyl)-1-ethyl-3-pentylguanidine
CID 111792061
1-[7-(dimethylamino)heptyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129406
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-hexylguanidine;hydroiodide
CID 111161396
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine
CID 111129371

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine?
The IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine (CID 111760661) is 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine?
The canonical SMILES for 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine is CCCCC/N=C(\NCC)NCCNC(C)(C)C.
What is the InChIKey of 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine?
The InChIKey is VQYMFPABBHUCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4/c1-6-8-9-10-16-13(15-7-2)17-11-12-18-14(3,4)5/h18H,6-12H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine?
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine has a molecular weight of 256.44 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine is sourced from PubChem (CID 111760661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).