3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine

C28H33N7O — CID 169189483

IUPAC3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine
SMILESCN1CCN(c2ccc3c(c2)NC(c2ccc4nc(-c5ccc(OCCCN)cc5)[nH]c4c2)N3)CC1
InChIInChI=1S/C28H33N7O/c1-34-12-14-35(15-13-34)21-6-10-24-26(18-21)33-28(31-24)20-5-9-23-25(17-20)32-27(30-23)19-3-7-22(8-4-19)36-16-2-11-29/h3-10,17-18,28,31,33H,2,11-16,29H2,1H3,(H,30,32)
InChIKeyQEEPTPUBMFELFP-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.25
Rot. Bonds7

About 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine

3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine (PubChem CID 169189483) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine
PubChem CID169189483
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine
SMILESCN1CCN(c2ccc3c(c2)NC(c2ccc4nc(-c5ccc(OCCCN)cc5)[nH]c4c2)N3)CC1
InChIInChI=1S/C28H33N7O/c1-34-12-14-35(15-13-34)21-6-10-24-26(18-21)33-28(31-24)20-5-9-23-25(17-20)32-27(30-23)19-3-7-22(8-4-19)36-16-2-11-29/h3-10,17-18,28,31,33H,2,11-16,29H2,1H3,(H,30,32)
InChIKeyQEEPTPUBMFELFP-UHFFFAOYSA-N
XLogP4.25
TPSA94.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.25
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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Related Compounds

4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid
CID 177246360
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
[3-[3-[[2-[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]amino]propyl-[3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propyl]amino]-3-oxopropyl]phosphonic acid
CID 163949351
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 174053425
N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 130330206
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 71241530

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine?
The IUPAC name of 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine (CID 169189483) is 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine is CN1CCN(c2ccc3c(c2)NC(c2ccc4nc(-c5ccc(OCCCN)cc5)[nH]c4c2)N3)CC1.
What is the InChIKey of 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine?
The InChIKey is QEEPTPUBMFELFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-34-12-14-35(15-13-34)21-6-10-24-26(18-21)33-28(31-24)20-5-9-23-25(17-20)32-27(30-23)19-3-7-22(8-4-19)36-16-2-11-29/h3-10,17-18,28,31,33H,2,11-16,29H2,1H3,(H,30,32).
What are the key properties of 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine?
3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine has a molecular weight of 483.62 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 169189483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).