5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one

C23H22ClN3O3 — CID 17057913

IUPAC5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C23H22ClN3O3/c1-14-3-5-15(6-4-14)13-30-22-18(24)9-16(10-21(22)29-2)12-25-17-7-8-19-20(11-17)27-23(28)26-19/h3-11,25H,12-13H2,1-2H3,(H2,26,27,28)
InChIKeyVDRUKNVGYQFIQX-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.02
Rot. Bonds7

About 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one

5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 17057913) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID17057913
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C23H22ClN3O3/c1-14-3-5-15(6-4-14)13-30-22-18(24)9-16(10-21(22)29-2)12-25-17-7-8-19-20(11-17)27-23(28)26-19/h3-11,25H,12-13H2,1-2H3,(H2,26,27,28)
InChIKeyVDRUKNVGYQFIQX-UHFFFAOYSA-N
XLogP5.02
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060005
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058853
5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17057906
5-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060009
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylaniline
CID 126116176
5-[(4-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 755955
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17055649
3,4-dichloro-N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126203927
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055614
5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060210
2-[2-chloro-6-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 6501980
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723997

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (CID 17057913) is 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is VDRUKNVGYQFIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-14-3-5-15(6-4-14)13-30-22-18(24)9-16(10-21(22)29-2)12-25-17-7-8-19-20(11-17)27-23(28)26-19/h3-11,25H,12-13H2,1-2H3,(H2,26,27,28).
What are the key properties of 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 423.90 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 17057913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).