N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine

C27H34N4 — CID 56642027

About N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine (PubChem CID 56642027) has the molecular formula C27H34N4 and a molecular weight of 414.60 g/mol. Its IUPAC name is N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine
• PubChem CID: 56642027
• Molecular Formula: C27H34N4
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.28
• IUPAC Name: N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine
• SMILES: CCN(CC)CCNCc1nccc2c3ccccc3n(CCCc3ccccc3)c12
• InChI: InChI=1S/C27H34N4/c1-3-30(4-2)20-18-28-21-25-27-24(16-17-29-25)23-14-8-9-15-26(23)31(27)19-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-17,28H,3-4,10,13,18-21H2,1-2H3
• InChIKey: YLWKEKYXIFBRQD-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine?

The IUPAC name of N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine (CID 56642027) is N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine?

The canonical SMILES for N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine is CCN(CC)CCNCc1nccc2c3ccccc3n(CCCc3ccccc3)c12.

What is the InChIKey of N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine?

The InChIKey is YLWKEKYXIFBRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4/c1-3-30(4-2)20-18-28-21-25-27-24(16-17-29-25)23-14-8-9-15-26(23)31(27)19-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-17,28H,3-4,10,13,18-21H2,1-2H3.

What are the key properties of N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine?

N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine has a molecular weight of 414.60 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 56642027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).