2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine

C21H20ClN5O — CID 129223487

IUPAC2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(COc3ccc(Cl)cn3)cc2)nc2ccc(N)cc21
InChIInChI=1S/C21H20ClN5O/c1-27-19-10-17(23)7-8-18(19)26-21(27)25-11-14-2-4-15(5-3-14)13-28-20-9-6-16(22)12-24-20/h2-10,12H,11,13,23H2,1H3,(H,25,26)
InChIKeyQAPSJYZOYMFUQY-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.39
Rot. Bonds6

About 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine

2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine (PubChem CID 129223487) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine
PubChem CID129223487
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine
SMILESCn1c(NCc2ccc(COc3ccc(Cl)cn3)cc2)nc2ccc(N)cc21
InChIInChI=1S/C21H20ClN5O/c1-27-19-10-17(23)7-8-18(19)26-21(27)25-11-14-2-4-15(5-3-14)13-28-20-9-6-16(22)12-24-20/h2-10,12H,11,13,23H2,1H3,(H,25,26)
InChIKeyQAPSJYZOYMFUQY-UHFFFAOYSA-N
XLogP4.39
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The IUPAC name of 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine (CID 129223487) is 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine is Cn1c(NCc2ccc(COc3ccc(Cl)cn3)cc2)nc2ccc(N)cc21.
What is the InChIKey of 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
The InChIKey is QAPSJYZOYMFUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-27-19-10-17(23)7-8-18(19)26-21(27)25-11-14-2-4-15(5-3-14)13-28-20-9-6-16(22)12-24-20/h2-10,12H,11,13,23H2,1H3,(H,25,26).
What are the key properties of 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine?
2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine has a molecular weight of 393.88 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[(5-chloro-2-pyridinyl)oxymethyl]phenyl]methyl]-3-methylbenzimidazole-2,5-diamine is sourced from PubChem (CID 129223487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).