N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide

C40H54N10O2 — CID 171353862

IUPACN-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5c(c4)NC(c4cc(C(C)(C)C)c(OCCCC(=O)NCCCN=[N+]=[N-])c(C(C)(C)C)c4)N5)[nH]c3c2)CC1
InChIInChI=1S/C40H54N10O2/c1-39(2,3)29-22-27(23-30(40(4,5)6)36(29)52-21-8-10-35(51)42-15-9-16-43-48-41)38-45-31-13-11-26(24-33(31)46-38)37-44-32-14-12-28(25-34(32)47-37)50-19-17-49(7)18-20-50/h11-14,22-25,38,45-46H,8-10,15-21H2,1-7H3,(H,42,51)(H,44,47)
InChIKeyMTLYWYAOFCWEFQ-UHFFFAOYSA-N
MW706.94 g/mol
LogP8.09
Rot. Bonds12

About N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide

N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 171353862) has the molecular formula C40H54N10O2 and a molecular weight of 706.94 g/mol. Its IUPAC name is N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID171353862
Molecular FormulaC40H54N10O2
Molecular Weight706.94 g/mol
Exact Mass706.44
IUPAC NameN-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5c(c4)NC(c4cc(C(C)(C)C)c(OCCCC(=O)NCCCN=[N+]=[N-])c(C(C)(C)C)c4)N5)[nH]c3c2)CC1
InChIInChI=1S/C40H54N10O2/c1-39(2,3)29-22-27(23-30(40(4,5)6)36(29)52-21-8-10-35(51)42-15-9-16-43-48-41)38-45-31-13-11-26(24-33(31)46-38)37-44-32-14-12-28(25-34(32)47-37)50-19-17-49(7)18-20-50/h11-14,22-25,38,45-46H,8-10,15-21H2,1-7H3,(H,42,51)(H,44,47)
InChIKeyMTLYWYAOFCWEFQ-UHFFFAOYSA-N
XLogP8.09
TPSA146.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide?
The IUPAC name of N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 171353862) is N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide.
What is the SMILES notation for N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide?
The canonical SMILES for N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide is CN1CCN(c2ccc3nc(-c4ccc5c(c4)NC(c4cc(C(C)(C)C)c(OCCCC(=O)NCCCN=[N+]=[N-])c(C(C)(C)C)c4)N5)[nH]c3c2)CC1.
What is the InChIKey of N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is MTLYWYAOFCWEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N10O2/c1-39(2,3)29-22-27(23-30(40(4,5)6)36(29)52-21-8-10-35(51)42-15-9-16-43-48-41)38-45-31-13-11-26(24-33(31)46-38)37-44-32-14-12-28(25-34(32)47-37)50-19-17-49(7)18-20-50/h11-14,22-25,38,45-46H,8-10,15-21H2,1-7H3,(H,42,51)(H,44,47).
What are the key properties of N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 706.94 g/mol, XLogP of 8.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2,3-dihydro-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 171353862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).