2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide

C21H24Cl2N2O3 — CID 112841480

IUPAC2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
SMILESCOCc1ccc(CNC(=O)CN(C)C2c3cc(Cl)cc(Cl)c3CC2O)cc1
InChIInChI=1S/C21H24Cl2N2O3/c1-25(21-17-7-15(22)8-18(23)16(17)9-19(21)26)11-20(27)24-10-13-3-5-14(6-4-13)12-28-2/h3-8,19,21,26H,9-12H2,1-2H3,(H,24,27)
InChIKeySMMLHCZYQCBCHC-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.35
Rot. Bonds7

About 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide

2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide (PubChem CID 112841480) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
PubChem CID112841480
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC Name2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
SMILESCOCc1ccc(CNC(=O)CN(C)C2c3cc(Cl)cc(Cl)c3CC2O)cc1
InChIInChI=1S/C21H24Cl2N2O3/c1-25(21-17-7-15(22)8-18(23)16(17)9-19(21)26)11-20(27)24-10-13-3-5-14(6-4-13)12-28-2/h3-8,19,21,26H,9-12H2,1-2H3,(H,24,27)
InChIKeySMMLHCZYQCBCHC-UHFFFAOYSA-N
XLogP3.35
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide
CID 124732456
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 55614997
N-[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N-methylpyridazine-4-carboxamide
CID 99830769
4,6-dichloro-1-[methyl(3-methylbutyl)amino]-2,3-dihydro-1H-inden-2-ol
CID 112841472
4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile
CID 124802998
4-(methoxymethyl)-N'-(2,4,6-trichlorophenyl)benzohydrazide
CID 30859143
(1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 94444875
1-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3-difluorophenyl)-1-methylurea
CID 99779132
N-[(3-chlorophenyl)methyl]-4-(methoxymethyl)benzamide
CID 51176578
N-[[4-(methoxymethyl)phenyl]methyl]-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]acetamide
CID 87012824
2-chloro-N-[2-[[4-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 46415948
(2,4,6-trichlorophenyl) 4-(acetamidomethyl)benzoate
CID 46819914

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide (CID 112841480) is 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide is COCc1ccc(CNC(=O)CN(C)C2c3cc(Cl)cc(Cl)c3CC2O)cc1.
What is the InChIKey of 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide?
The InChIKey is SMMLHCZYQCBCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-25(21-17-7-15(22)8-18(23)16(17)9-19(21)26)11-20(27)24-10-13-3-5-14(6-4-13)12-28-2/h3-8,19,21,26H,9-12H2,1-2H3,(H,24,27).
What are the key properties of 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide?
2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide has a molecular weight of 423.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 112841480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).