5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one

C18H21N3O3 — CID 134828270

IUPAC5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one
SMILESCCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H21N3O3/c1-4-8-23-12-6-5-7-13(9-12)24-17-11-16-15(10-14(17)19)20(2)18(22)21(16)3/h5-7,9-11H,4,8,19H2,1-3H3
InChIKeyGOCYRUJORHJQLB-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.04
Rot. Bonds5

About 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one

5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one (PubChem CID 134828270) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one
PubChem CID134828270
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one
SMILESCCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H21N3O3/c1-4-8-23-12-6-5-7-13(9-12)24-17-11-16-15(10-14(17)19)20(2)18(22)21(16)3/h5-7,9-11H,4,8,19H2,1-3H3
InChIKeyGOCYRUJORHJQLB-UHFFFAOYSA-N
XLogP3.04
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]cyclopropanesulfonamide
CID 118896464
IACS-7e
CID 118896778
N-(1,3-dimethyl-2-oxo-6-propan-2-yloxybenzimidazol-5-yl)acetamide
CID 127044332
5-Amino-6-methoxy-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one
CID 6486622
5-[2-[4-(3-Methoxyphenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazol-2-one
CID 11314647
5-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazol-2-one
CID 11394557
6-[2-(dimethylamino)ethoxy]-3-phenyl-1H-benzimidazol-2-one
CID 90683369
6-[3-(dimethylamino)propoxy]-3-phenyl-1H-benzimidazol-2-one
CID 90683370
3-[4-(dimethylamino)phenyl]-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-one
CID 90683371
1,3-Dimethyl-5-[3-(2-methylpropoxy)phenoxy]benzimidazol-2-one
CID 127031786
N-(1,3-dimethyl-2-oxo-6-propan-2-yloxybenzimidazol-5-yl)butanamide
CID 127044333
N-(1,3-dimethyl-2-oxo-6-propan-2-yloxybenzimidazol-5-yl)oxane-4-carboxamide
CID 127044335

Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one?
The IUPAC name of 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one (CID 134828270) is 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one.
What is the SMILES notation for 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one?
The canonical SMILES for 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one is CCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1.
What is the InChIKey of 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one?
The InChIKey is GOCYRUJORHJQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-8-23-12-6-5-7-13(9-12)24-17-11-16-15(10-14(17)19)20(2)18(22)21(16)3/h5-7,9-11H,4,8,19H2,1-3H3.
What are the key properties of 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one?
5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one has a molecular weight of 327.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-dimethyl-6-(3-propoxyphenoxy)benzimidazol-2-one is sourced from PubChem (CID 134828270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).