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

C23H43N5O — CID 123774978

IUPACN'-[1-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNC(CN1CCC(N2CCN(C)CC2)CC1)C1=CCCC=C1
InChIInChI=1S/C23H43N5O/c1-26-15-17-28(18-16-26)22-8-13-27(14-9-22)20-23(21-6-4-3-5-7-21)25-11-10-24-12-19-29-2/h4,6-7,22-25H,3,5,8-20H2,1-2H3
InChIKeyLAWFBPUBQSPOSA-UHFFFAOYSA-N
MW405.63 g/mol
LogP1.17
Rot. Bonds11

About 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

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 (PubChem CID 123774978) has the molecular formula C23H43N5O and a molecular weight of 405.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[1-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine
PubChem CID123774978
Molecular FormulaC23H43N5O
Molecular Weight405.63 g/mol
Exact Mass405.35
IUPAC NameN'-[1-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethyl]-N-(2-methoxyethyl)ethane-1,2-diamine
SMILESCOCCNCCNC(CN1CCC(N2CCN(C)CC2)CC1)C1=CCCC=C1
InChIInChI=1S/C23H43N5O/c1-26-15-17-28(18-16-26)22-8-13-27(14-9-22)20-23(21-6-4-3-5-7-21)25-11-10-24-12-19-29-2/h4,6-7,22-25H,3,5,8-20H2,1-2H3
InChIKeyLAWFBPUBQSPOSA-UHFFFAOYSA-N
XLogP1.17
TPSA43.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5Z,6E)-6-(aminomethylidene)-3-(5-methyl-6-morpholin-4-yl-1,2-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085328
1-(2-Methoxyethyl)-4-methyl-2-[4-methyl-5-(4-methyl-1,2,3,6-tetrahydropyridin-3-yl)piperazin-2-yl]piperazine
CID 90736699
(3E,5Z)-4,6-dimethyl-N-(1-morpholin-4-ylpropan-2-yl)nona-1,3,5-trien-5-amine
CID 118146494
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
(Z)-4-methyl-6-morpholin-4-yl-N-(2-morpholin-4-ylethyl)hex-4-en-1-amine
CID 134419180
(1E,2E)-1-[1-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]piperidin-2-ylidene]penta-2,4-dien-2-amine
CID 134503160
1-(2-Methoxyethyl)-4-methyl-2-[4-methyl-6-(4-methyl-1,2,3,6-tetrahydropyridin-2-yl)piperazin-2-yl]piperazine
CID 144022532
1-(1-cyclohepta-1,3,5-trien-1-yl-2-piperidin-1-ylethyl)piperazine;ethanol;N-ethyl-N-methylethanamine
CID 144147471
1-cyclohepta-1,3,6-trien-1-yl-N-[2-(1,4-oxazepan-4-yl)ethyl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethanamine
CID 144147504
ethane;(4E,6Z)-4-ethenyl-N,3-dimethyl-1-morpholin-4-ylocta-4,6-dien-2-amine
CID 145472451
ethane;(5Z,6Z)-5-ethylidene-N,7-dimethyl-1-morpholin-4-ylnona-6,8-dien-2-amine
CID 145472733
4-[(3S)-3-(5-methyl-1,2-dihydropyridin-6-yl)-5-(5-methyl-1,2,3,6-tetrahydropyridin-6-yl)morpholin-4-yl]butan-1-amine
CID 148405359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNCCNC(CN1CCC(N2CCN(C)CC2)CC1)C1=CCCC=C1.
What is the InChIKey of 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?
The InChIKey is LAWFBPUBQSPOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O/c1-26-15-17-28(18-16-26)22-8-13-27(14-9-22)20-23(21-6-4-3-5-7-21)25-11-10-24-12-19-29-2/h4,6-7,22-25H,3,5,8-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 405.63 g/mol, XLogP of 1.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123774978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).