2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride

C30H30Cl2N4O2 — CID 44530435

IUPAC2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride
SMILESCN1CCN(c2ccc3nc(-c4ccc(Cc5cc(Cl)ccc5OCc5ccccc5)o4)[nH]c3c2)CC1.Cl
InChIInChI=1S/C30H29ClN4O2.ClH/c1-34-13-15-35(16-14-34)24-8-10-26-27(19-24)33-30(32-26)29-12-9-25(37-29)18-22-17-23(31)7-11-28(22)36-20-21-5-3-2-4-6-21;/h2-12,17,19H,13-16,18,20H2,1H3,(H,32,33);1H
InChIKeyZZGXMWKFXSBPPX-UHFFFAOYSA-N
MW549.50 g/mol
LogP6.82
Rot. Bonds7

About 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride

2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride (PubChem CID 44530435) has the molecular formula C30H30Cl2N4O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride
PubChem CID44530435
Molecular FormulaC30H30Cl2N4O2
Molecular Weight549.50 g/mol
Exact Mass548.17
IUPAC Name2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride
SMILESCN1CCN(c2ccc3nc(-c4ccc(Cc5cc(Cl)ccc5OCc5ccccc5)o4)[nH]c3c2)CC1.Cl
InChIInChI=1S/C30H29ClN4O2.ClH/c1-34-13-15-35(16-14-34)24-8-10-26-27(19-24)33-30(32-26)29-12-9-25(37-29)18-22-17-23(31)7-11-28(22)36-20-21-5-3-2-4-6-21;/h2-12,17,19H,13-16,18,20H2,1H3,(H,32,33);1H
InChIKeyZZGXMWKFXSBPPX-UHFFFAOYSA-N
XLogP6.82
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride (CID 44530435) is 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride is CN1CCN(c2ccc3nc(-c4ccc(Cc5cc(Cl)ccc5OCc5ccccc5)o4)[nH]c3c2)CC1.Cl.
What is the InChIKey of 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride?
The InChIKey is ZZGXMWKFXSBPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2.ClH/c1-34-13-15-35(16-14-34)24-8-10-26-27(19-24)33-30(32-26)29-12-9-25(37-29)18-22-17-23(31)7-11-28(22)36-20-21-5-3-2-4-6-21;/h2-12,17,19H,13-16,18,20H2,1H3,(H,32,33);1H.
What are the key properties of 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride?
2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride has a molecular weight of 549.50 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 44530435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).