4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one

C14H21N3O3 — CID 70301764

IUPAC4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)(C)C(N)C(O)COc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C14H21N3O3/c1-14(2,3)12(15)9(18)7-20-10-6-4-5-8-11(10)17-13(19)16-8/h4-6,9,12,18H,7,15H2,1-3H3,(H2,16,17,19)
InChIKeyCPYJDZPVOALUPD-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.97
Rot. Bonds4

About 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one

4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one (PubChem CID 70301764) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one
PubChem CID70301764
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)(C)C(N)C(O)COc1cccc2[nH]c(=O)[nH]c12
InChIInChI=1S/C14H21N3O3/c1-14(2,3)12(15)9(18)7-20-10-6-4-5-8-11(10)17-13(19)16-8/h4-6,9,12,18H,7,15H2,1-3H3,(H2,16,17,19)
InChIKeyCPYJDZPVOALUPD-UHFFFAOYSA-N
XLogP0.97
TPSA104.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one (CID 70301764) is 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one is CC(C)(C)C(N)C(O)COc1cccc2[nH]c(=O)[nH]c12.
What is the InChIKey of 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CPYJDZPVOALUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)12(15)9(18)7-20-10-6-4-5-8-11(10)17-13(19)16-8/h4-6,9,12,18H,7,15H2,1-3H3,(H2,16,17,19).
What are the key properties of 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one?
4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 279.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-hydroxy-4,4-dimethylpentoxy)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 70301764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).