5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride

C21H21Cl3N4O3 — CID 17060170

IUPAC5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C21H19ClN4O3.2ClH/c1-28-19-8-13(2-6-18(19)29-12-14-3-7-20(22)24-11-14)10-23-15-4-5-16-17(9-15)26-21(27)25-16;;/h2-9,11,23H,10,12H2,1H3,(H2,25,26,27);2*1H
InChIKeyWNYDQGUZOSUTMA-UHFFFAOYSA-N
MW483.78 g/mol
LogP4.95
Rot. Bonds7

About 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride

5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride (PubChem CID 17060170) has the molecular formula C21H21Cl3N4O3 and a molecular weight of 483.78 g/mol. Its IUPAC name is 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride.

Molecular Properties

Compound Name5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride
PubChem CID17060170
Molecular FormulaC21H21Cl3N4O3
Molecular Weight483.78 g/mol
Exact Mass482.07
IUPAC Name5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(Cl)nc1.Cl.Cl
InChIInChI=1S/C21H19ClN4O3.2ClH/c1-28-19-8-13(2-6-18(19)29-12-14-3-7-20(22)24-11-14)10-23-15-4-5-16-17(9-15)26-21(27)25-16;;/h2-9,11,23H,10,12H2,1H3,(H2,25,26,27);2*1H
InChIKeyWNYDQGUZOSUTMA-UHFFFAOYSA-N
XLogP4.95
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.78
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethoxy-3-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058888
5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057913
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060005
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17293943
2-chloro-5-[(4-ethyl-2-methoxyphenoxy)methyl]pyridine
CID 103866434
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560
N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4719927
[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-ethylazanium
CID 7597481
5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060210
5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 3157952
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
CID 17055824

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride?
The IUPAC name of 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride (CID 17060170) is 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride.
What is the SMILES notation for 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride?
The canonical SMILES for 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride is COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)ccc1OCc1ccc(Cl)nc1.Cl.Cl.
What is the InChIKey of 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride?
The InChIKey is WNYDQGUZOSUTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3.2ClH/c1-28-19-8-13(2-6-18(19)29-12-14-3-7-20(22)24-11-14)10-23-15-4-5-16-17(9-15)26-21(27)25-16;;/h2-9,11,23H,10,12H2,1H3,(H2,25,26,27);2*1H.
What are the key properties of 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride?
5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride has a molecular weight of 483.78 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;dihydrochloride is sourced from PubChem (CID 17060170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).