5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one

C14H21N3O2 — CID 667073

IUPAC5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C14H21N3O2/c1-4-11(9-18)15-8-10-5-6-12-13(7-10)17(3)14(19)16(12)2/h5-7,11,15,18H,4,8-9H2,1-3H3
InChIKeyXPUICAPUNALBPC-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.74
Rot. Bonds5

About 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one

5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 667073) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID667073
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C14H21N3O2/c1-4-11(9-18)15-8-10-5-6-12-13(7-10)17(3)14(19)16(12)2/h5-7,11,15,18H,4,8-9H2,1-3H3
InChIKeyXPUICAPUNALBPC-UHFFFAOYSA-N
XLogP0.74
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one (CID 667073) is 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one is CCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is XPUICAPUNALBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-4-11(9-18)15-8-10-5-6-12-13(7-10)17(3)14(19)16(12)2/h5-7,11,15,18H,4,8-9H2,1-3H3.
What are the key properties of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 667073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).