3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide

C21H30N2O4 — CID 146259311

IUPAC3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(O)c1[C@@]1(CCNCC2CC2)CC(=O)CC[C@]1(C)O
InChIInChI=1S/C21H30N2O4/c1-13-3-6-16(19(22)26)18(25)17(13)21(9-10-23-12-14-4-5-14)11-15(24)7-8-20(21,2)27/h3,6,14,23,25,27H,4-5,7-12H2,1-2H3,(H2,22,26)/t20-,21+/m0/s1
InChIKeyAGBQRWDYGGDKBK-LEWJYISDSA-N
MW374.48 g/mol
LogP1.93
Rot. Bonds7

About 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide

3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide (PubChem CID 146259311) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide
PubChem CID146259311
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(O)c1[C@@]1(CCNCC2CC2)CC(=O)CC[C@]1(C)O
InChIInChI=1S/C21H30N2O4/c1-13-3-6-16(19(22)26)18(25)17(13)21(9-10-23-12-14-4-5-14)11-15(24)7-8-20(21,2)27/h3,6,14,23,25,27H,4-5,7-12H2,1-2H3,(H2,22,26)/t20-,21+/m0/s1
InChIKeyAGBQRWDYGGDKBK-LEWJYISDSA-N
XLogP1.93
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,9R,10S)-17-(cyclopropylmethyl)-3,8,10-trihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 171379049
(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159835418
[(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium
CID 88950247
3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 58646533
(1R,9R,10S)-3,10-dihydroxy-17,17-dimethyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159492358
3-(7a-hydroxy-1-methyl-5-oxo-1,2,3,4,6,7-hexahydroinden-3a-yl)-N-[2-(4-bromophenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 123198612
(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide
CID 174165709
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56846972
2-(cyclopropylmethylamino)-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 107514850
1-(2,3-dihydroxy-6-methylphenyl)-6-hydroxy-7-methyliminobicyclo[4.2.0]octan-3-one
CID 144887349
(1R,9R,10S)-3,10-dihydroxy-13-oxo-17-[(2S)-pentan-2-yl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 129151392
(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 139326269

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide?
The IUPAC name of 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide (CID 146259311) is 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide.
What is the SMILES notation for 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide?
The canonical SMILES for 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide is Cc1ccc(C(N)=O)c(O)c1[C@@]1(CCNCC2CC2)CC(=O)CC[C@]1(C)O.
What is the InChIKey of 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide?
The InChIKey is AGBQRWDYGGDKBK-LEWJYISDSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-13-3-6-16(19(22)26)18(25)17(13)21(9-10-23-12-14-4-5-14)11-15(24)7-8-20(21,2)27/h3,6,14,23,25,27H,4-5,7-12H2,1-2H3,(H2,22,26)/t20-,21+/m0/s1.
What are the key properties of 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide?
3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide has a molecular weight of 374.48 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide is sourced from PubChem (CID 146259311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).