5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

C22H30N4O3 — CID 17214319

IUPAC5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(COc3ccc(CNCCCNCCO)cc3)ccc21
InChIInChI=1S/C22H30N4O3/c1-25-20-9-6-18(14-21(20)26(2)22(25)28)16-29-19-7-4-17(5-8-19)15-24-11-3-10-23-12-13-27/h4-9,14,23-24,27H,3,10-13,15-16H2,1-2H3
InChIKeyHVBFYGHLHWBNPF-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.52
Rot. Bonds11

About 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 17214319) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID17214319
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(COc3ccc(CNCCCNCCO)cc3)ccc21
InChIInChI=1S/C22H30N4O3/c1-25-20-9-6-18(14-21(20)26(2)22(25)28)16-29-19-7-4-17(5-8-19)15-24-11-3-10-23-12-13-27/h4-9,14,23-24,27H,3,10-13,15-16H2,1-2H3
InChIKeyHVBFYGHLHWBNPF-UHFFFAOYSA-N
XLogP1.52
TPSA80.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-1-hydroxy-2-[4-[(2-hydroxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987250
5-[[4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
CID 17208262
5-[(1R)-2-[4-[(heptylamino)methyl]phenoxy]-1-hydroxyethyl]-1,3-dimethylbenzimidazol-2-one
CID 124546812
3-[[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 17058738
2-[(4-phenylmethoxyphenyl)methylamino]ethanol
CID 2200287
5-[(1R)-1-hydroxy-2-[4-[(2-methoxyethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 51987320
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol
CID 16766305
2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 4721972
2-[3-[[4-[(2-chlorophenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 17214037
5-[1-hydroxy-2-[4-[(2-phenylethylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17123388
2-[3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214038
5-[1-hydroxy-2-[4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]ethyl]-1,3-dimethylbenzimidazol-2-one
CID 17123384

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one (CID 17214319) is 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(COc3ccc(CNCCCNCCO)cc3)ccc21.
What is the InChIKey of 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is HVBFYGHLHWBNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-25-20-9-6-18(14-21(20)26(2)22(25)28)16-29-19-7-4-17(5-8-19)15-24-11-3-10-23-12-13-27/h4-9,14,23-24,27H,3,10-13,15-16H2,1-2H3.
What are the key properties of 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 398.51 g/mol, XLogP of 1.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 17214319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).