N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide

C24H31NO4 — CID 11904745

IUPACN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide
SMILESCc1cc(OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C24H31NO4/c1-14-11-20(28-13-22(26)25-19-10-6-7-15(2)16(19)3)23-17-8-4-5-9-18(17)24(27)29-21(23)12-14/h11-12,15-16,19H,4-10,13H2,1-3H3,(H,25,26)/t15-,16-,19+/m0/s1
InChIKeyOYGUJLIEXIRPHU-TXPKVOOTSA-N
MW397.52 g/mol
LogP4.30
Rot. Bonds4

About N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide (PubChem CID 11904745) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide
PubChem CID11904745
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide
SMILESCc1cc(OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C24H31NO4/c1-14-11-20(28-13-22(26)25-19-10-6-7-15(2)16(19)3)23-17-8-4-5-9-18(17)24(27)29-21(23)12-14/h11-12,15-16,19H,4-10,13H2,1-3H3,(H,25,26)/t15-,16-,19+/m0/s1
InChIKeyOYGUJLIEXIRPHU-TXPKVOOTSA-N
XLogP4.30
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 4974144
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 7860463
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-[(4-methylphenyl)methyl]acetamide
CID 3724496
3-methyl-1-[2-(4-methylphenyl)-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1187308
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-(3,5-dimethylphenoxy)acetamide
CID 11919770
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,4,5-trichlorophenyl)acetamide
CID 3833014
9-[2-(1-adamantyl)-2-oxoethoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 4245262
(2R)-2-[[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6351933
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
5-methyl-4-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 1312855
1-[2-(3-methoxyphenyl)-2-oxoethoxy]-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 4914746
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(3-morpholin-4-ylpropyl)acetamide
CID 4911782

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide?
The IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide (CID 11904745) is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide.
What is the SMILES notation for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide?
The canonical SMILES for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide is Cc1cc(OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide?
The InChIKey is OYGUJLIEXIRPHU-TXPKVOOTSA-N. The full InChI is InChI=1S/C24H31NO4/c1-14-11-20(28-13-22(26)25-19-10-6-7-15(2)16(19)3)23-17-8-4-5-9-18(17)24(27)29-21(23)12-14/h11-12,15-16,19H,4-10,13H2,1-3H3,(H,25,26)/t15-,16-,19+/m0/s1.
What are the key properties of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide?
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide has a molecular weight of 397.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]acetamide is sourced from PubChem (CID 11904745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).