N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine

C18H36N4O — CID 102561056

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine
SMILESCCOCCCN1CCC(NCC2CN3CCN2CC3)C(C)C1
InChIInChI=1S/C18H36N4O/c1-3-23-12-4-6-20-7-5-18(16(2)14-20)19-13-17-15-21-8-10-22(17)11-9-21/h16-19H,3-15H2,1-2H3
InChIKeyFCNSHVWIKNFSSV-UHFFFAOYSA-N
MW324.51 g/mol
LogP0.71
Rot. Bonds8

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine (PubChem CID 102561056) has the molecular formula C18H36N4O and a molecular weight of 324.51 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine
PubChem CID102561056
Molecular FormulaC18H36N4O
Molecular Weight324.51 g/mol
Exact Mass324.29
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine
SMILESCCOCCCN1CCC(NCC2CN3CCN2CC3)C(C)C1
InChIInChI=1S/C18H36N4O/c1-3-23-12-4-6-20-7-5-18(16(2)14-20)19-13-17-15-21-8-10-22(17)11-9-21/h16-19H,3-15H2,1-2H3
InChIKeyFCNSHVWIKNFSSV-UHFFFAOYSA-N
XLogP0.71
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-ethoxypropyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62511911
N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]pyridin-2-amine
CID 100857566
N-[(3R,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]pyridin-2-amine
CID 97029599
1-(3-ethoxypropyl)-4-methylpiperidin-3-amine
CID 65180830
N-ethyl-3-methyl-1-(3-pyrrolidin-1-ylpropyl)piperidin-4-amine
CID 114499328
1-[2-(3-methoxypropoxy)ethyl]-N,3-dimethylpiperidin-4-amine
CID 103177262
2-(4-aminophenyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]acetamide
CID 119887515
(1R)-N-[(3S,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]cyclohex-3-ene-1-carboxamide
CID 100900016
N-[2-[[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]amino]-2-oxoethyl]-2-methylbutanamide
CID 86958670
2-[(1R)-cyclopent-2-en-1-yl]-N-[(3R,4S)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]acetamide
CID 98764224
N-[(3R,4R)-1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-3-methyl-5-nitropyridin-2-amine
CID 95770305
2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 119887541

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine (CID 102561056) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine is CCOCCCN1CCC(NCC2CN3CCN2CC3)C(C)C1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine?
The InChIKey is FCNSHVWIKNFSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O/c1-3-23-12-4-6-20-7-5-18(16(2)14-20)19-13-17-15-21-8-10-22(17)11-9-21/h16-19H,3-15H2,1-2H3.
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine has a molecular weight of 324.51 g/mol, XLogP of 0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3-ethoxypropyl)-3-methylpiperidin-4-amine is sourced from PubChem (CID 102561056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).