N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine

C34H44N4 — CID 129166511

About N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine

N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine (PubChem CID 129166511) has the molecular formula C34H44N4 and a molecular weight of 508.75 g/mol. Its IUPAC name is N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine
• PubChem CID: 129166511
• Molecular Formula: C34H44N4
• Molecular Weight: 508.75 g/mol
• Exact Mass: 508.36
• IUPAC Name: N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine
• SMILES: CC(C)C#Cc1cc(C#Cc2ccc(C(C)C)c(/C=N/CCN(CCN)CCN)c2)cc(C#CC(C)C)c1
• InChI: InChI=1S/C34H44N4/c1-26(2)7-9-30-21-31(10-8-27(3)4)23-32(22-30)12-11-29-13-14-34(28(5)6)33(24-29)25-37-17-20-38(18-15-35)19-16-36/h13-14,21-28H,15-20,35-36H2,1-6H3/b37-25+
• InChIKey: PWTFEKWGRKXGCC-AUGOTPMTSA-N
• XLogP: 4.86
• TPSA: 67.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.75
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine?

The IUPAC name of N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine (CID 129166511) is N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine is CC(C)C#Cc1cc(C#Cc2ccc(C(C)C)c(/C=N/CCN(CCN)CCN)c2)cc(C#CC(C)C)c1.

What is the InChIKey of N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine?

The InChIKey is PWTFEKWGRKXGCC-AUGOTPMTSA-N. The full InChI is InChI=1S/C34H44N4/c1-26(2)7-9-30-21-31(10-8-27(3)4)23-32(22-30)12-11-29-13-14-34(28(5)6)33(24-29)25-37-17-20-38(18-15-35)19-16-36/h13-14,21-28H,15-20,35-36H2,1-6H3/b37-25+.

What are the key properties of N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine?

N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine has a molecular weight of 508.75 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)-N'-[2-[[5-[2-[3,5-bis(3-methylbut-1-ynyl)phenyl]ethynyl]-2-propan-2-ylphenyl]methylideneamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 129166511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).