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

C22H19Cl2N3O3 — CID 17058853

IUPAC5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H19Cl2N3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-17(24)21(20)30-12-14-4-2-3-5-16(14)23/h2-10,25H,11-12H2,1H3,(H2,26,27,28)
InChIKeyLFDWEGDCVRKXOG-UHFFFAOYSA-N
MW444.32 g/mol
LogP5.36
Rot. Bonds7

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

5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 17058853) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is 5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID17058853
Molecular FormulaC22H19Cl2N3O3
Molecular Weight444.32 g/mol
Exact Mass443.08
IUPAC Name5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H19Cl2N3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-17(24)21(20)30-12-14-4-2-3-5-16(14)23/h2-10,25H,11-12H2,1H3,(H2,26,27,28)
InChIKeyLFDWEGDCVRKXOG-UHFFFAOYSA-N
XLogP5.36
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 55.36
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-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 1143869
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-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 17058852
5-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060009
5-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 66540229
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097
4-chloro-N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126183393
3,4-dichloro-N-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126205943
5-(bromomethyl)-1-chloro-2-[(2-chlorophenyl)methoxy]-3-methoxybenzene
CID 43324504
2-[2-chloro-6-ethoxy-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]phenoxy]acetamide
CID 6501980
5-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060210

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one (CID 17058853) is 5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of 5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LFDWEGDCVRKXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c1-29-20-9-13(11-25-15-6-7-18-19(10-15)27-22(28)26-18)8-17(24)21(20)30-12-14-4-2-3-5-16(14)23/h2-10,25H,11-12H2,1H3,(H2,26,27,28).
What are the key properties of 5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 444.32 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 17058853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).