2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide

C22H27N3O3 — CID 54435881

IUPAC2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide
SMILESCC(C)(C)NCC(O)COc1ccccc1C(=O)Nn1ccc2ccccc21
InChIInChI=1S/C22H27N3O3/c1-22(2,3)23-14-17(26)15-28-20-11-7-5-9-18(20)21(27)24-25-13-12-16-8-4-6-10-19(16)25/h4-13,17,23,26H,14-15H2,1-3H3,(H,24,27)
InChIKeyWKRQJQNZRSIKJZ-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.15
Rot. Bonds7

About 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide

2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide (PubChem CID 54435881) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide.

Molecular Properties

Compound Name2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide
PubChem CID54435881
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide
SMILESCC(C)(C)NCC(O)COc1ccccc1C(=O)Nn1ccc2ccccc21
InChIInChI=1S/C22H27N3O3/c1-22(2,3)23-14-17(26)15-28-20-11-7-5-9-18(20)21(27)24-25-13-12-16-8-4-6-10-19(16)25/h4-13,17,23,26H,14-15H2,1-3H3,(H,24,27)
InChIKeyWKRQJQNZRSIKJZ-UHFFFAOYSA-N
XLogP3.15
TPSA75.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
ethyl N-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]carbamate;hydrochloride
CID 15566893
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(tert-butylamino)-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471032
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
CID 97356918
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide?
The IUPAC name of 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide (CID 54435881) is 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide.
What is the SMILES notation for 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide?
The canonical SMILES for 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide is CC(C)(C)NCC(O)COc1ccccc1C(=O)Nn1ccc2ccccc21.
What is the InChIKey of 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide?
The InChIKey is WKRQJQNZRSIKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2,3)23-14-17(26)15-28-20-11-7-5-9-18(20)21(27)24-25-13-12-16-8-4-6-10-19(16)25/h4-13,17,23,26H,14-15H2,1-3H3,(H,24,27).
What are the key properties of 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide?
2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide has a molecular weight of 381.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide is sourced from PubChem (CID 54435881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).