N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

C32H38N8O2 — CID 130330206

IUPACN-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C32H38N8O2/c1-39-14-16-40(17-15-39)24-9-11-27-29(21-24)38-32(36-27)23-8-10-26-28(20-23)37-31(35-26)22-5-2-6-25(19-22)42-18-3-7-30(41)34-13-4-12-33/h2,5-6,8-11,19-21H,3-4,7,12-18,33H2,1H3,(H,34,41)(H,35,37)(H,36,38)
InChIKeyRNXXROKVMRCYLR-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.15
Rot. Bonds11

About N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide

N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (PubChem CID 130330206) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
PubChem CID130330206
Molecular FormulaC32H38N8O2
Molecular Weight566.71 g/mol
Exact Mass566.31
IUPAC NameN-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C32H38N8O2/c1-39-14-16-40(17-15-39)24-9-11-27-29(21-24)38-32(36-27)23-8-10-26-28(20-23)37-31(35-26)22-5-2-6-25(19-22)42-18-3-7-30(41)34-13-4-12-33/h2,5-6,8-11,19-21H,3-4,7,12-18,33H2,1H3,(H,34,41)(H,35,37)(H,36,38)
InChIKeyRNXXROKVMRCYLR-UHFFFAOYSA-N
XLogP4.15
TPSA128.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The IUPAC name of N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide (CID 130330206) is N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide.
What is the SMILES notation for N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The canonical SMILES for N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN)c6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
The InChIKey is RNXXROKVMRCYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O2/c1-39-14-16-40(17-15-39)24-9-11-27-29(21-24)38-32(36-27)23-8-10-26-28(20-23)37-31(35-26)22-5-2-6-25(19-22)42-18-3-7-30(41)34-13-4-12-33/h2,5-6,8-11,19-21H,3-4,7,12-18,33H2,1H3,(H,34,41)(H,35,37)(H,36,38).
What are the key properties of N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide?
N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide has a molecular weight of 566.71 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 130330206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).