(Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine

C22H30N6 — CID 135235275

About (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine

(Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine (PubChem CID 135235275) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine
• PubChem CID: 135235275
• Molecular Formula: C22H30N6
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.25
• IUPAC Name: (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine
• SMILES: N/C(=C\N(N)CC1=CCCC=C1)CN(CC1=CCCC=N1)Cc1ccccn1
• InChI: InChI=1S/C22H30N6/c23-20(16-28(24)14-19-8-2-1-3-9-19)15-27(17-21-10-4-6-12-25-21)18-22-11-5-7-13-26-22/h2,4,6,8-13,16H,1,3,5,7,14-15,17-18,23-24H2/b20-16-
• InChIKey: RHJREDYWJXVGEV-SILNSSARSA-N
• XLogP: 2.88
• TPSA: 83.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine?

The IUPAC name of (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine (CID 135235275) is (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine.

What is the SMILES notation for (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine?

The canonical SMILES for (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine is N/C(=C\N(N)CC1=CCCC=C1)CN(CC1=CCCC=N1)Cc1ccccn1.

What is the InChIKey of (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine?

The InChIKey is RHJREDYWJXVGEV-SILNSSARSA-N. The full InChI is InChI=1S/C22H30N6/c23-20(16-28(24)14-19-8-2-1-3-9-19)15-27(17-21-10-4-6-12-25-21)18-22-11-5-7-13-26-22/h2,4,6,8-13,16H,1,3,5,7,14-15,17-18,23-24H2/b20-16-.

What are the key properties of (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine?

(Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine has a molecular weight of 378.52 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[amino(cyclohexa-1,5-dien-1-ylmethyl)amino]-1-N-(3,4-dihydropyridin-6-ylmethyl)-1-N-(pyridin-2-ylmethyl)prop-2-ene-1,2-diamine is sourced from PubChem (CID 135235275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).