ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate

C19H27NO4 — CID 123711415

IUPACethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC2COc3cc(C)ccc3C2O)CC1
InChIInChI=1S/C19H27NO4/c1-3-23-19(22)13-5-7-14(8-6-13)20-16-11-24-17-10-12(2)4-9-15(17)18(16)21/h4,9-10,13-14,16,18,20-21H,3,5-8,11H2,1-2H3
InChIKeyDJOOKPDFKHUMPO-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.50
Rot. Bonds4

About ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate

ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate (PubChem CID 123711415) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate
PubChem CID123711415
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC2COc3cc(C)ccc3C2O)CC1
InChIInChI=1S/C19H27NO4/c1-3-23-19(22)13-5-7-14(8-6-13)20-16-11-24-17-10-12(2)4-9-15(17)18(16)21/h4,9-10,13-14,16,18,20-21H,3,5-8,11H2,1-2H3
InChIKeyDJOOKPDFKHUMPO-UHFFFAOYSA-N
XLogP2.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439
ethyl cyclopropanecarboxylate;3-methylphenol
CID 144863890
ethyl 4-(oxan-4-ylamino)cyclohexane-1-carboxylate
CID 54866933
ethyl 4-(cycloheptylamino)cyclohexane-1-carboxylate
CID 54867024
ethyl 4-(cyclooctylamino)cyclohexane-1-carboxylate
CID 60934314
ethyl 4-[(4-ethylcyclohexyl)amino]cyclohexane-1-carboxylate
CID 60934435
6-methyl-2,3-dihydro-1-benzofuran-3-ol
CID 13013062
ethyl 4-[(2,4,4-trimethylcyclopentyl)amino]cyclohexane-1-carboxylate
CID 106662334
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
4-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]cyclohexane-1-carboxamide
CID 43748903
2-[(3R)-6-methyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 98789085
ethyl 4-(pyridin-4-ylamino)cyclohexane-1-carboxylate
CID 115149176

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate (CID 123711415) is ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC2COc3cc(C)ccc3C2O)CC1.
What is the InChIKey of ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is DJOOKPDFKHUMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-3-23-19(22)13-5-7-14(8-6-13)20-16-11-24-17-10-12(2)4-9-15(17)18(16)21/h4,9-10,13-14,16,18,20-21H,3,5-8,11H2,1-2H3.
What are the key properties of ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 123711415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).