1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine

C28H27N5O2 — CID 167787601

IUPAC1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
SMILESCn1cc(CNCc2ccc(-c3nc4ccccc4[nH]3)cc2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C28H27N5O2/c1-33-18-22(27(32-33)21-11-12-25-26(15-21)35-14-4-13-34-25)17-29-16-19-7-9-20(10-8-19)28-30-23-5-2-3-6-24(23)31-28/h2-3,5-12,15,18,29H,4,13-14,16-17H2,1H3,(H,30,31)
InChIKeyLRALRRRWLUZGOB-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.08
Rot. Bonds6

About 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine

1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine (PubChem CID 167787601) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
PubChem CID167787601
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
SMILESCn1cc(CNCc2ccc(-c3nc4ccccc4[nH]3)cc2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C28H27N5O2/c1-33-18-22(27(32-33)21-11-12-25-26(15-21)35-14-4-13-34-25)17-29-16-19-7-9-20(10-8-19)28-30-23-5-2-3-6-24(23)31-28/h2-3,5-12,15,18,29H,4,13-14,16-17H2,1H3,(H,30,31)
InChIKeyLRALRRRWLUZGOB-UHFFFAOYSA-N
XLogP5.08
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine (CID 167787601) is 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine is Cn1cc(CNCc2ccc(-c3nc4ccccc4[nH]3)cc2)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine?
The InChIKey is LRALRRRWLUZGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-33-18-22(27(32-33)21-11-12-25-26(15-21)35-14-4-13-34-25)17-29-16-19-7-9-20(10-8-19)28-30-23-5-2-3-6-24(23)31-28/h2-3,5-12,15,18,29H,4,13-14,16-17H2,1H3,(H,30,31).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine?
1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine has a molecular weight of 465.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine is sourced from PubChem (CID 167787601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).