4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride

C30H28Cl2N4O2 — CID 24753227

IUPAC4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride
SMILESCl.Clc1ccc(OCc2ccccc2)c(Cc2cccc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n2)c1
InChIInChI=1S/C30H27ClN4O2.ClH/c31-23-9-12-29(37-20-21-5-2-1-3-6-21)22(17-23)18-24-7-4-8-27(32-24)30-33-26-11-10-25(19-28(26)34-30)35-13-15-36-16-14-35;/h1-12,17,19H,13-16,18,20H2,(H,33,34);1H
InChIKeyCYAXSDBNUMJDOR-UHFFFAOYSA-N
MW547.49 g/mol
LogP6.71
Rot. Bonds7

About 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride

4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride (PubChem CID 24753227) has the molecular formula C30H28Cl2N4O2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride
PubChem CID24753227
Molecular FormulaC30H28Cl2N4O2
Molecular Weight547.49 g/mol
Exact Mass546.16
IUPAC Name4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride
SMILESCl.Clc1ccc(OCc2ccccc2)c(Cc2cccc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n2)c1
InChIInChI=1S/C30H27ClN4O2.ClH/c31-23-9-12-29(37-20-21-5-2-1-3-6-21)22(17-23)18-24-7-4-8-27(32-24)30-33-26-11-10-25(19-28(26)34-30)35-13-15-36-16-14-35;/h1-12,17,19H,13-16,18,20H2,(H,33,34);1H
InChIKeyCYAXSDBNUMJDOR-UHFFFAOYSA-N
XLogP6.71
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride?
The IUPAC name of 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride (CID 24753227) is 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride.
What is the SMILES notation for 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride?
The canonical SMILES for 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride is Cl.Clc1ccc(OCc2ccccc2)c(Cc2cccc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n2)c1.
What is the InChIKey of 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride?
The InChIKey is CYAXSDBNUMJDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O2.ClH/c31-23-9-12-29(37-20-21-5-2-1-3-6-21)22(17-23)18-24-7-4-8-27(32-24)30-33-26-11-10-25(19-28(26)34-30)35-13-15-36-16-14-35;/h1-12,17,19H,13-16,18,20H2,(H,33,34);1H.
What are the key properties of 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride?
4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride has a molecular weight of 547.49 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]-3H-benzimidazol-5-yl]morpholine;hydrochloride is sourced from PubChem (CID 24753227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).