N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine

C23H41ClN4O — CID 123467097

IUPACN'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNC(CN1CCC(N2CCCCC2)CC1)C1=CCCC(Cl)=C1
InChIInChI=1S/C23H41ClN4O/c1-29-17-12-25-10-11-26-23(20-6-5-7-21(24)18-20)19-27-15-8-22(9-16-27)28-13-3-2-4-14-28/h6,18,22-23,25-26H,2-5,7-17,19H2,1H3
InChIKeySJJRMJNOCKLHPX-UHFFFAOYSA-N
MW425.06 g/mol
LogP2.97
Rot. Bonds11

About N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine

N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine (PubChem CID 123467097) has the molecular formula C23H41ClN4O and a molecular weight of 425.06 g/mol. Its IUPAC name is N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine
PubChem CID123467097
Molecular FormulaC23H41ClN4O
Molecular Weight425.06 g/mol
Exact Mass424.30
IUPAC NameN'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNC(CN1CCC(N2CCCCC2)CC1)C1=CCCC(Cl)=C1
InChIInChI=1S/C23H41ClN4O/c1-29-17-12-25-10-11-26-23(20-6-5-7-21(24)18-20)19-27-15-8-22(9-16-27)28-13-3-2-4-14-28/h6,18,22-23,25-26H,2-5,7-17,19H2,1H3
InChIKeySJJRMJNOCKLHPX-UHFFFAOYSA-N
XLogP2.97
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.06
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyethyl)-4-methyl-2-[4-methyl-5-(4-methyl-1,2,3,6-tetrahydropyridin-3-yl)piperazin-2-yl]piperazine
CID 90736699
N'-[1-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 123774978
1-(2-Methoxyethyl)-4-methyl-2-[4-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridin-2-yl)piperazin-2-yl]piperazine
CID 144022532

Frequently Asked Questions

What is the IUPAC name of N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The IUPAC name of N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine (CID 123467097) is N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine is COCCNCCNC(CN1CCC(N2CCCCC2)CC1)C1=CCCC(Cl)=C1.
What is the InChIKey of N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
The InChIKey is SJJRMJNOCKLHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41ClN4O/c1-29-17-12-25-10-11-26-23(20-6-5-7-21(24)18-20)19-27-15-8-22(9-16-27)28-13-3-2-4-14-28/h6,18,22-23,25-26H,2-5,7-17,19H2,1H3.
What are the key properties of N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine?
N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine has a molecular weight of 425.06 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(5-chlorocyclohexa-1,5-dien-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 123467097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).