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

C14H22ClN3O2 — CID 2972469

IUPAC5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C.Cl
InChIInChI=1S/C14H21N3O2.ClH/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;1H
InChIKeyVNEJMEGYDPHZDK-UHFFFAOYSA-N
MW299.80 g/mol
LogP1.16
Rot. Bonds5

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

5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (PubChem CID 2972469) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
PubChem CID2972469
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride
SMILESCCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C.Cl
InChIInChI=1S/C14H21N3O2.ClH/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;1H
InChIKeyVNEJMEGYDPHZDK-UHFFFAOYSA-N
XLogP1.16
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 51.16
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;hydrochloride?
The IUPAC name of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride (CID 2972469) is 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride is CCC(CO)NCc1ccc2c(c1)n(C)c(=O)n2C.Cl.
What is the InChIKey of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
The InChIKey is VNEJMEGYDPHZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/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;1H.
What are the key properties of 5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride?
5-[(1-hydroxybutan-2-ylamino)methyl]-1,3-dimethylbenzimidazol-2-one;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 1.16, 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;hydrochloride is sourced from PubChem (CID 2972469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).