4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one

C19H25NO3 — CID 51684418

IUPAC4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN[C@@H]3CCC[C@@H](C)[C@H]3C)cc(=O)oc2c1
InChIInChI=1S/C19H25NO3/c1-12-5-4-6-17(13(12)2)20-11-14-9-19(21)23-18-10-15(22-3)7-8-16(14)18/h7-10,12-13,17,20H,4-6,11H2,1-3H3/t12-,13-,17-/m1/s1
InChIKeyCTFXTOYBBHKMCQ-PBFPGSCMSA-N
MW315.41 g/mol
LogP3.72
Rot. Bonds4

About 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one

4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one (PubChem CID 51684418) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one
PubChem CID51684418
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN[C@@H]3CCC[C@@H](C)[C@H]3C)cc(=O)oc2c1
InChIInChI=1S/C19H25NO3/c1-12-5-4-6-17(13(12)2)20-11-14-9-19(21)23-18-10-15(22-3)7-8-16(14)18/h7-10,12-13,17,20H,4-6,11H2,1-3H3/t12-,13-,17-/m1/s1
InChIKeyCTFXTOYBBHKMCQ-PBFPGSCMSA-N
XLogP3.72
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one with MolForge

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 43082086
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one
CID 9265799
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632
(2S)-N-cyclopentyl-3-hydroxy-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanamide
CID 6723110
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
N-cyclopropyl-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9053292
7-methoxy-4-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]chromen-2-one
CID 9054180
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one (CID 51684418) is 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one is COc1ccc2c(CN[C@@H]3CCC[C@@H](C)[C@H]3C)cc(=O)oc2c1.
What is the InChIKey of 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one?
The InChIKey is CTFXTOYBBHKMCQ-PBFPGSCMSA-N. The full InChI is InChI=1S/C19H25NO3/c1-12-5-4-6-17(13(12)2)20-11-14-9-19(21)23-18-10-15(22-3)7-8-16(14)18/h7-10,12-13,17,20H,4-6,11H2,1-3H3/t12-,13-,17-/m1/s1.
What are the key properties of 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one?
4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one has a molecular weight of 315.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 51684418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).