(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C28H33Cl2N5O — CID 44534576

About (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 44534576) has the molecular formula C28H33Cl2N5O and a molecular weight of 526.51 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 44534576
• Molecular Formula: C28H33Cl2N5O
• Molecular Weight: 526.51 g/mol
• Exact Mass: 525.21
• IUPAC Name: (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: Cn1c(NC2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21
• InChI: InChI=1S/C28H33Cl2N5O/c1-33-26-5-3-2-4-25(26)32-28(33)31-22-12-14-34(15-13-22)19-21-10-16-35(17-11-21)27(36)9-7-20-6-8-23(29)24(30)18-20/h2-9,18,21-22H,10-17,19H2,1H3,(H,31,32)/b9-7+
• InChIKey: XNIPPKKAUSSBEB-VQHVLOKHSA-N
• XLogP: 5.71
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 44534576) is (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is Cn1c(NC2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)nc2ccccc21.

What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XNIPPKKAUSSBEB-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H33Cl2N5O/c1-33-26-5-3-2-4-25(26)32-28(33)31-22-12-14-34(15-13-22)19-21-10-16-35(17-11-21)27(36)9-7-20-6-8-23(29)24(30)18-20/h2-9,18,21-22H,10-17,19H2,1H3,(H,31,32)/b9-7+.

What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 526.51 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dichlorophenyl)-1-[4-[[4-[(1-methylbenzimidazol-2-yl)amino]piperidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44534576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).