N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide

C39H52N8O2 — CID 166778834

IUPACN-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCN1CCN(c2ccc(-c3ccc4nc(-c5cc(C(C)(C)C)c(OCCCC(=O)NCCCN=[N+]=[N-])c(C(C)(C)C)c5)[nH]c4c3)cc2)CC1
InChIInChI=1S/C39H52N8O2/c1-38(2,3)31-24-29(25-32(39(4,5)6)36(31)49-23-8-10-35(48)41-17-9-18-42-45-40)37-43-33-16-13-28(26-34(33)44-37)27-11-14-30(15-12-27)47-21-19-46(7)20-22-47/h11-16,24-26H,8-10,17-23H2,1-7H3,(H,41,48)(H,43,44)
InChIKeyKGMHEDHKCHTFNQ-UHFFFAOYSA-N
MW664.90 g/mol
LogP8.22
Rot. Bonds12

About N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide

N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 166778834) has the molecular formula C39H52N8O2 and a molecular weight of 664.90 g/mol. Its IUPAC name is N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID166778834
Molecular FormulaC39H52N8O2
Molecular Weight664.90 g/mol
Exact Mass664.42
IUPAC NameN-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCN1CCN(c2ccc(-c3ccc4nc(-c5cc(C(C)(C)C)c(OCCCC(=O)NCCCN=[N+]=[N-])c(C(C)(C)C)c5)[nH]c4c3)cc2)CC1
InChIInChI=1S/C39H52N8O2/c1-38(2,3)31-24-29(25-32(39(4,5)6)36(31)49-23-8-10-35(48)41-17-9-18-42-45-40)37-43-33-16-13-28(26-34(33)44-37)27-11-14-30(15-12-27)47-21-19-46(7)20-22-47/h11-16,24-26H,8-10,17-23H2,1-7H3,(H,41,48)(H,43,44)
InChIKeyKGMHEDHKCHTFNQ-UHFFFAOYSA-N
XLogP8.22
TPSA122.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The IUPAC name of N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 166778834) is N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide.
What is the SMILES notation for N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The canonical SMILES for N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide is CN1CCN(c2ccc(-c3ccc4nc(-c5cc(C(C)(C)C)c(OCCCC(=O)NCCCN=[N+]=[N-])c(C(C)(C)C)c5)[nH]c4c3)cc2)CC1.
What is the InChIKey of N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is KGMHEDHKCHTFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N8O2/c1-38(2,3)31-24-29(25-32(39(4,5)6)36(31)49-23-8-10-35(48)41-17-9-18-42-45-40)37-43-33-16-13-28(26-34(33)44-37)27-11-14-30(15-12-27)47-21-19-46(7)20-22-47/h11-16,24-26H,8-10,17-23H2,1-7H3,(H,41,48)(H,43,44).
What are the key properties of N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 664.90 g/mol, XLogP of 8.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 166778834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).