N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide

C20H32N4 — CID 138648643

IUPACN-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide
SMILESC/C=C(/CCNCC=CCN(/C=N/C)CC)C1=CCC=CC=C1N
InChIInChI=1S/C20H32N4/c1-4-18(19-11-7-6-8-12-20(19)21)13-15-23-14-9-10-16-24(5-2)17-22-3/h4,6,8-12,17,23H,5,7,13-16,21H2,1-3H3/b10-9?,18-4-,22-17+
InChIKeyYORPBSSETWWSHV-GVNWBFGQSA-N
MW328.50 g/mol
LogP3.18
Rot. Bonds10

About N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide

N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide (PubChem CID 138648643) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide
PubChem CID138648643
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC NameN-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide
SMILESC/C=C(/CCNCC=CCN(/C=N/C)CC)C1=CCC=CC=C1N
InChIInChI=1S/C20H32N4/c1-4-18(19-11-7-6-8-12-20(19)21)13-15-23-14-9-10-16-24(5-2)17-22-3/h4,6,8-12,17,23H,5,7,13-16,21H2,1-3H3/b10-9?,18-4-,22-17+
InChIKeyYORPBSSETWWSHV-GVNWBFGQSA-N
XLogP3.18
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide 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 N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide?
The IUPAC name of N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide (CID 138648643) is N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide.
What is the SMILES notation for N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide?
The canonical SMILES for N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide is C/C=C(/CCNCC=CCN(/C=N/C)CC)C1=CCC=CC=C1N.
What is the InChIKey of N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide?
The InChIKey is YORPBSSETWWSHV-GVNWBFGQSA-N. The full InChI is InChI=1S/C20H32N4/c1-4-18(19-11-7-6-8-12-20(19)21)13-15-23-14-9-10-16-24(5-2)17-22-3/h4,6,8-12,17,23H,5,7,13-16,21H2,1-3H3/b10-9?,18-4-,22-17+.
What are the key properties of N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide?
N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide has a molecular weight of 328.50 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide is sourced from PubChem (CID 138648643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).