1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine

C15H34N4O — CID 104887663

IUPAC1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine
SMILESCCCCCC(C)(C)C/N=C(/NN)NCCCOCC
InChIInChI=1S/C15H34N4O/c1-5-7-8-10-15(3,4)13-18-14(19-16)17-11-9-12-20-6-2/h5-13,16H2,1-4H3,(H2,17,18,19)
InChIKeyURLPQIVQDLUWKV-UHFFFAOYSA-N
MW286.46 g/mol
LogP2.43
Rot. Bonds11

About 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine

1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine (PubChem CID 104887663) has the molecular formula C15H34N4O and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine
PubChem CID104887663
Molecular FormulaC15H34N4O
Molecular Weight286.46 g/mol
Exact Mass286.27
IUPAC Name1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine
SMILESCCCCCC(C)(C)C/N=C(/NN)NCCCOCC
InChIInChI=1S/C15H34N4O/c1-5-7-8-10-15(3,4)13-18-14(19-16)17-11-9-12-20-6-2/h5-13,16H2,1-4H3,(H2,17,18,19)
InChIKeyURLPQIVQDLUWKV-UHFFFAOYSA-N
XLogP2.43
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(3-ethoxypropyl)-2-(2-methyl-3-methylsulfanylpropyl)guanidine
CID 104886195
1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine
CID 104884681
1-amino-3-(3-ethoxypropyl)-2-(3-phenoxypropyl)guanidine
CID 116513377
1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine
CID 104888608
1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 116512385
1-amino-3-[3-(diethylamino)propyl]-2-(3-ethoxypropyl)guanidine
CID 104883061
1-amino-3-(3-ethoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 104883123
1-amino-2-[[1-(dimethylamino)cyclopentyl]methyl]-3-(3-ethoxypropyl)guanidine
CID 104888113
1-amino-3-(3-ethoxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 104888188
1-amino-3-(3-ethoxypropyl)-2-[(1-ethylpiperidin-4-yl)methyl]guanidine
CID 104885124
1-amino-3-hexyl-2-propylguanidine
CID 104886641
1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine (CID 104887663) is 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine is CCCCCC(C)(C)C/N=C(/NN)NCCCOCC.
What is the InChIKey of 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine?
The InChIKey is URLPQIVQDLUWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O/c1-5-7-8-10-15(3,4)13-18-14(19-16)17-11-9-12-20-6-2/h5-13,16H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine?
1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine has a molecular weight of 286.46 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2,2-dimethylheptyl)-3-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 104887663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).