2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine

C34H48N8 — CID 174104012

About 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine

2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 174104012) has the molecular formula C34H48N8 and a molecular weight of 568.81 g/mol. Its IUPAC name is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 174104012
• Molecular Formula: C34H48N8
• Molecular Weight: 568.81 g/mol
• Exact Mass: 568.40
• IUPAC Name: 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine
• SMILES: C=CC(=C)Nc1cc(NCN=C(/C=C\N=C)c2ccc3nc(CC)n(C(C)C)c3c2)c(CC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C34H48N8/c1-11-25(6)38-31-22-30(26(12-2)20-32(31)41(10)19-18-40(8)9)37-23-36-28(16-17-35-7)27-14-15-29-33(21-27)42(24(4)5)34(13-3)39-29/h11,14-17,20-22,24,37-38H,1,6-7,12-13,18-19,23H2,2-5,8-10H3/b17-16-,36-28?
• InChIKey: LWNGSDOSCRNFAU-KSUIWYLQSA-N
• XLogP: 6.92
• TPSA: 73.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine (CID 174104012) is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine is C=CC(=C)Nc1cc(NCN=C(/C=C\N=C)c2ccc3nc(CC)n(C(C)C)c3c2)c(CC)cc1N(C)CCN(C)C.

What is the InChIKey of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is LWNGSDOSCRNFAU-KSUIWYLQSA-N. The full InChI is InChI=1S/C34H48N8/c1-11-25(6)38-31-22-30(26(12-2)20-32(31)41(10)19-18-40(8)9)37-23-36-28(16-17-35-7)27-14-15-29-33(21-27)42(24(4)5)34(13-3)39-29/h11,14-17,20-22,24,37-38H,1,6-7,12-13,18-19,23H2,2-5,8-10H3/b17-16-,36-28?.

What are the key properties of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine?

2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 568.81 g/mol, XLogP of 6.92, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-5-ethyl-4-N-[[[(Z)-1-(2-ethyl-3-propan-2-ylbenzimidazol-5-yl)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 174104012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).