2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine

C38H56N8 — CID 174104010

About 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine

2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine (PubChem CID 174104010) has the molecular formula C38H56N8 and a molecular weight of 624.92 g/mol. Its IUPAC name is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 174104010
• Molecular Formula: C38H56N8
• Molecular Weight: 624.92 g/mol
• Exact Mass: 624.46
• IUPAC Name: 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine
• SMILES: C=CC(=C)Nc1cc(NCN=C(/C=C\N=C)c2cc(CC(C)(C)C)c3nc(C)n(C(C)C)c3c2)c(CC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C38H56N8/c1-14-27(5)42-34-23-33(29(15-2)21-35(34)45(13)19-18-44(11)12)41-25-40-32(16-17-39-10)30-20-31(24-38(7,8)9)37-36(22-30)46(26(3)4)28(6)43-37/h14,16-17,20-23,26,41-42H,1,5,10,15,18-19,24-25H2,2-4,6-9,11-13H3/b17-16-,40-32?
• InChIKey: VQSOBPDOHKKLNT-CYIODJNLSA-N
• XLogP: 8.26
• TPSA: 73.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.92
LogP ≤ 5	8.26
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]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine (CID 174104010) is 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-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]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine is C=CC(=C)Nc1cc(NCN=C(/C=C\N=C)c2cc(CC(C)(C)C)c3nc(C)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]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is VQSOBPDOHKKLNT-CYIODJNLSA-N. The full InChI is InChI=1S/C38H56N8/c1-14-27(5)42-34-23-33(29(15-2)21-35(34)45(13)19-18-44(11)12)41-25-40-32(16-17-39-10)30-20-31(24-38(7,8)9)37-36(22-30)46(26(3)4)28(6)43-37/h14,16-17,20-23,26,41-42H,1,5,10,15,18-19,24-25H2,2-4,6-9,11-13H3/b17-16-,40-32?.

What are the key properties of 2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine?

2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 624.92 g/mol, XLogP of 8.26, 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]-4-N-[[[(Z)-1-[7-(2,2-dimethylpropyl)-2-methyl-3-propan-2-ylbenzimidazol-5-yl]-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 174104010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).