N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine

C23H40N4 — CID 129280131

IUPACN',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
SMILES[H]/N=C1\C=CC(C)=CC1C(/C=C\C)N1CCC(CNCCN(CC)CC)CC1
InChIInChI=1S/C23H40N4/c1-5-8-23(21-17-19(4)9-10-22(21)24)27-14-11-20(12-15-27)18-25-13-16-26(6-2)7-3/h5,8-10,17,20-21,23-25H,6-7,11-16,18H2,1-4H3/b8-5-,24-22+
InChIKeyVPXDDDIBRZPRSW-IZHFNLHRSA-N
MW372.60 g/mol
LogP3.73
Rot. Bonds10

About N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine (PubChem CID 129280131) has the molecular formula C23H40N4 and a molecular weight of 372.60 g/mol. Its IUPAC name is N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
PubChem CID129280131
Molecular FormulaC23H40N4
Molecular Weight372.60 g/mol
Exact Mass372.33
IUPAC NameN',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
SMILES[H]/N=C1\C=CC(C)=CC1C(/C=C\C)N1CCC(CNCCN(CC)CC)CC1
InChIInChI=1S/C23H40N4/c1-5-8-23(21-17-19(4)9-10-22(21)24)27-14-11-20(12-15-27)18-25-13-16-26(6-2)7-3/h5,8-10,17,20-21,23-25H,6-7,11-16,18H2,1-4H3/b8-5-,24-22+
InChIKeyVPXDDDIBRZPRSW-IZHFNLHRSA-N
XLogP3.73
TPSA42.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine (CID 129280131) is N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine is [H]/N=C1\C=CC(C)=CC1C(/C=C\C)N1CCC(CNCCN(CC)CC)CC1.
What is the InChIKey of N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is VPXDDDIBRZPRSW-IZHFNLHRSA-N. The full InChI is InChI=1S/C23H40N4/c1-5-8-23(21-17-19(4)9-10-22(21)24)27-14-11-20(12-15-27)18-25-13-16-26(6-2)7-3/h5,8-10,17,20-21,23-25H,6-7,11-16,18H2,1-4H3/b8-5-,24-22+.
What are the key properties of N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 372.60 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[1-[(Z)-1-(6-imino-3-methylcyclohexa-2,4-dien-1-yl)but-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 129280131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).