2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine

C24H39N5 — CID 138512039

IUPAC2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine
SMILESCCNC1=C/C(=N\C2=CC=C(N(CC)C(C)C)CC2)C(N2CCCCC2)=CC1N
InChIInChI=1S/C24H39N5/c1-5-26-22-17-23(24(16-21(22)25)28-14-8-7-9-15-28)27-19-10-12-20(13-11-19)29(6-2)18(3)4/h10,12,16-18,21,26H,5-9,11,13-15,25H2,1-4H3/b27-23+
InChIKeyDHPDADKVSQVGMX-SLEBQGDGSA-N
MW397.61 g/mol
LogP3.92
Rot. Bonds7

About 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine

2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine (PubChem CID 138512039) has the molecular formula C24H39N5 and a molecular weight of 397.61 g/mol. Its IUPAC name is 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine
PubChem CID138512039
Molecular FormulaC24H39N5
Molecular Weight397.61 g/mol
Exact Mass397.32
IUPAC Name2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine
SMILESCCNC1=C/C(=N\C2=CC=C(N(CC)C(C)C)CC2)C(N2CCCCC2)=CC1N
InChIInChI=1S/C24H39N5/c1-5-26-22-17-23(24(16-21(22)25)28-14-8-7-9-15-28)27-19-10-12-20(13-11-19)29(6-2)18(3)4/h10,12,16-18,21,26H,5-9,11,13-15,25H2,1-4H3/b27-23+
InChIKeyDHPDADKVSQVGMX-SLEBQGDGSA-N
XLogP3.92
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine?
The IUPAC name of 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine (CID 138512039) is 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine?
The canonical SMILES for 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine is CCNC1=C/C(=N\C2=CC=C(N(CC)C(C)C)CC2)C(N2CCCCC2)=CC1N.
What is the InChIKey of 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine?
The InChIKey is DHPDADKVSQVGMX-SLEBQGDGSA-N. The full InChI is InChI=1S/C24H39N5/c1-5-26-22-17-23(24(16-21(22)25)28-14-8-7-9-15-28)27-19-10-12-20(13-11-19)29(6-2)18(3)4/h10,12,16-18,21,26H,5-9,11,13-15,25H2,1-4H3/b27-23+.
What are the key properties of 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine?
2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine has a molecular weight of 397.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-[4-[ethyl(propan-2-yl)amino]cyclohexa-1,3-dien-1-yl]imino-5-piperidin-1-ylcyclohexa-2,5-diene-1,2-diamine is sourced from PubChem (CID 138512039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).