[[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate

C17H35N3O2 — CID 167155746

IUPAC[[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate
SMILESCCNC(NCCCN(C)C)OC(=O)C1CCCCCCC1
InChIInChI=1S/C17H35N3O2/c1-4-18-17(19-13-10-14-20(2)3)22-16(21)15-11-8-6-5-7-9-12-15/h15,17-19H,4-14H2,1-3H3
InChIKeyOPNFSAKCASDLOI-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.32
Rot. Bonds9

About [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate

[[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate (PubChem CID 167155746) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate.

Molecular Properties

Compound Name[[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate
PubChem CID167155746
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name[[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate
SMILESCCNC(NCCCN(C)C)OC(=O)C1CCCCCCC1
InChIInChI=1S/C17H35N3O2/c1-4-18-17(19-13-10-14-20(2)3)22-16(21)15-11-8-6-5-7-9-12-15/h15,17-19H,4-14H2,1-3H3
InChIKeyOPNFSAKCASDLOI-UHFFFAOYSA-N
XLogP2.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-N-methylcyclohexanecarboxamide
CID 143018860
(2S)-2-[3-(dimethylamino)propylamino]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 7437376
acetic acid;N-cyclopentadecyl-N',N'-dimethylpropane-1,3-diamine
CID 67913130
N-(1-cyclohexylpropan-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 165494361
1-ethoxypropan-2-yl cyclohexanecarboxylate
CID 126603945
[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate
CID 71603722
N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide;dihydrochloride
CID 139348524
1-chlorobutyl cyclohexanecarboxylate
CID 67231020
1-(propylamino)propan-2-yl cyclobutanecarboxylate
CID 82532634
2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile
CID 112512139
methyl 1-[3-(dimethylamino)propyl]piperidine-4-carboxylate
CID 115630551
[2-[2-(dimethylamino)ethoxy]-2-oxoethyl] cyclohexanecarboxylate
CID 167159691

Frequently Asked Questions

What is the IUPAC name of [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate?
The IUPAC name of [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate (CID 167155746) is [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate.
What is the SMILES notation for [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate?
The canonical SMILES for [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate is CCNC(NCCCN(C)C)OC(=O)C1CCCCCCC1.
What is the InChIKey of [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate?
The InChIKey is OPNFSAKCASDLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-4-18-17(19-13-10-14-20(2)3)22-16(21)15-11-8-6-5-7-9-12-15/h15,17-19H,4-14H2,1-3H3.
What are the key properties of [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate?
[[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate has a molecular weight of 313.49 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(dimethylamino)propylamino]-(ethylamino)methyl] cyclooctanecarboxylate is sourced from PubChem (CID 167155746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).