3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride

C21H27ClN2O3 — CID 140816534

IUPAC3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride
SMILESCCOc1c(C[C@@H](O)CNC2Cc3ccccc3C2)cccc1C(N)=O.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-2-26-20-16(8-5-9-19(20)21(22)25)12-18(24)13-23-17-10-14-6-3-4-7-15(14)11-17;/h3-9,17-18,23-24H,2,10-13H2,1H3,(H2,22,25);1H/t18-;/m1./s1
InChIKeyYFIQERQJHHSCKH-GMUIIQOCSA-N
MW390.91 g/mol
LogP2.27
Rot. Bonds8

About 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride

3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride (PubChem CID 140816534) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride
PubChem CID140816534
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride
SMILESCCOc1c(C[C@@H](O)CNC2Cc3ccccc3C2)cccc1C(N)=O.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-2-26-20-16(8-5-9-19(20)21(22)25)12-18(24)13-23-17-10-14-6-3-4-7-15(14)11-17;/h3-9,17-18,23-24H,2,10-13H2,1H3,(H2,22,25);1H/t18-;/m1./s1
InChIKeyYFIQERQJHHSCKH-GMUIIQOCSA-N
XLogP2.27
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropoxy]phenyl]propanamide
CID 139825452
2-ethoxy-3-N-(2-ethylphenyl)benzene-1,3-dicarboxamide
CID 68765514
[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]azanium
CID 146969644
2-methyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propanamide
CID 62305780
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(morpholine-4-carbonyl)benzamide
CID 118929074
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-6-phenylmethoxypyridine-3-carboxamide
CID 130406030
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide
CID 118929277
4-[[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]benzoic acid
CID 118918265
2-[(2S)-2-hydroxy-2-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]benzamide
CID 153284714
4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]benzoic acid
CID 118918219
2-ethoxy-3-N-(2-ethylphenyl)benzene-1,3-dicarboxamide;oxalic acid
CID 68765513
ethyl 2-[[7-[[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67685653

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride?
The IUPAC name of 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride (CID 140816534) is 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride.
What is the SMILES notation for 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride?
The canonical SMILES for 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride is CCOc1c(C[C@@H](O)CNC2Cc3ccccc3C2)cccc1C(N)=O.Cl.
What is the InChIKey of 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride?
The InChIKey is YFIQERQJHHSCKH-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-2-26-20-16(8-5-9-19(20)21(22)25)12-18(24)13-23-17-10-14-6-3-4-7-15(14)11-17;/h3-9,17-18,23-24H,2,10-13H2,1H3,(H2,22,25);1H/t18-;/m1./s1.
What are the key properties of 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride?
3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxybenzamide;hydrochloride is sourced from PubChem (CID 140816534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).