5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

C22H21N3O3 — CID 4667785

IUPAC5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1
InChIInChI=1S/C22H21N3O3/c1-27-20-9-5-8-16(21(20)28-14-15-6-3-2-4-7-15)13-23-17-10-11-18-19(12-17)25-22(26)24-18/h2-12,23H,13-14H2,1H3,(H2,24,25,26)
InChIKeyKVBFLZBMKSTRJR-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.06
Rot. Bonds7

About 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 4667785) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID4667785
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1
InChIInChI=1S/C22H21N3O3/c1-27-20-9-5-8-16(21(20)28-14-15-6-3-2-4-7-15)13-23-17-10-11-18-19(12-17)25-22(26)24-18/h2-12,23H,13-14H2,1H3,(H2,24,25,26)
InChIKeyKVBFLZBMKSTRJR-UHFFFAOYSA-N
XLogP4.06
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 4667785) is 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is COc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1OCc1ccccc1.
What is the InChIKey of 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is KVBFLZBMKSTRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-27-20-9-5-8-16(21(20)28-14-15-6-3-2-4-7-15)13-23-17-10-11-18-19(12-17)25-22(26)24-18/h2-12,23H,13-14H2,1H3,(H2,24,25,26).
What are the key properties of 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 375.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 4667785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).