4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride

C14H22ClN3O3 — CID 11957517

IUPAC4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10;/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19);1H
InChIKeyYQVFCYCTITZLSX-UHFFFAOYSA-N
MW315.80 g/mol
LogP1.41
Rot. Bonds5

About 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride

4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride (PubChem CID 11957517) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride
PubChem CID11957517
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10;/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19);1H
InChIKeyYQVFCYCTITZLSX-UHFFFAOYSA-N
XLogP1.41
TPSA90.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride (CID 11957517) is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride is CC(C)(C)NCC(O)COc1cccc2[nH]c(=O)[nH]c12.Cl.
What is the InChIKey of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The InChIKey is YQVFCYCTITZLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10;/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19);1H.
What are the key properties of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride?
4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 11957517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).