[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate

C31H35N5O2 — CID 57437128

About [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate

[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate (PubChem CID 57437128) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate
• PubChem CID: 57437128
• Molecular Formula: C31H35N5O2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.28
• IUPAC Name: [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate
• SMILES: C=CCNCc1cc(COC(C)=O)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
• InChI: InChI=1S/C31H35N5O2/c1-3-15-32-18-26-17-23(21-38-22(2)37)13-14-25(26)19-36(20-30-34-27-10-4-5-11-28(27)35-30)29-12-6-8-24-9-7-16-33-31(24)29/h3-5,7,9-11,13-14,16-17,29,32H,1,6,8,12,15,18-21H2,2H3,(H,34,35)
• InChIKey: APYLQNPYNBHZFF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate?

The IUPAC name of [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate (CID 57437128) is [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate.

What is the SMILES notation for [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate?

The canonical SMILES for [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate is C=CCNCc1cc(COC(C)=O)ccc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.

What is the InChIKey of [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate?

The InChIKey is APYLQNPYNBHZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-3-15-32-18-26-17-23(21-38-22(2)37)13-14-25(26)19-36(20-30-34-27-10-4-5-11-28(27)35-30)29-12-6-8-24-9-7-16-33-31(24)29/h3-5,7,9-11,13-14,16-17,29,32H,1,6,8,12,15,18-21H2,2H3,(H,34,35).

What are the key properties of [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate?

[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate has a molecular weight of 509.65 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-[(prop-2-enylamino)methyl]phenyl]methyl acetate is sourced from PubChem (CID 57437128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).