[4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid

C37H46N6O4 — CID 66786181

About [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid

[4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid (PubChem CID 66786181) has the molecular formula C37H46N6O4 and a molecular weight of 638.81 g/mol. Its IUPAC name is [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid
• PubChem CID: 66786181
• Molecular Formula: C37H46N6O4
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.36
• IUPAC Name: [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(N4CCN(c5ccccc5)CC4)cc3)NC(=O)O)C2)nc2ccccc21
• InChI: InChI=1S/C37H46N6O4/c1-47-24-8-19-43-34-13-6-5-12-33(34)39-36(43)29-9-7-18-42(27-29)35(44)26-30(38-37(45)46)25-28-14-16-32(17-15-28)41-22-20-40(21-23-41)31-10-3-2-4-11-31/h2-6,10-17,29-30,38H,7-9,18-27H2,1H3,(H,45,46)
• InChIKey: SFSCEQMEKBLKHO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid?

The IUPAC name of [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid (CID 66786181) is [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid.

What is the SMILES notation for [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid?

The canonical SMILES for [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid is COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(N4CCN(c5ccccc5)CC4)cc3)NC(=O)O)C2)nc2ccccc21.

What is the InChIKey of [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid?

The InChIKey is SFSCEQMEKBLKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O4/c1-47-24-8-19-43-34-13-6-5-12-33(34)39-36(43)29-9-7-18-42(27-29)35(44)26-30(38-37(45)46)25-28-14-16-32(17-15-28)41-22-20-40(21-23-41)31-10-3-2-4-11-31/h2-6,10-17,29-30,38H,7-9,18-27H2,1H3,(H,45,46).

What are the key properties of [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid?

[4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 638.81 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4-phenylpiperazin-1-yl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 66786181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).