methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate

C22H33NO5 — CID 100768405

IUPACmethyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
SMILESCCCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCC(C)CC1
InChIInChI=1S/C22H33NO5/c1-6-13-27-22(11-9-16(4)10-12-22)21(25)23-17-7-8-19(28-15(2)3)18(14-17)20(24)26-5/h7-8,14-16H,6,9-13H2,1-5H3,(H,23,25)
InChIKeyGDDALBHXGPBILC-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.57
Rot. Bonds8

About methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate

methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate (PubChem CID 100768405) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
PubChem CID100768405
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Namemethyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
SMILESCCCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCC(C)CC1
InChIInChI=1S/C22H33NO5/c1-6-13-27-22(11-9-16(4)10-12-22)21(25)23-17-7-8-19(28-15(2)3)18(14-17)20(24)26-5/h7-8,14-16H,6,9-13H2,1-5H3,(H,23,25)
InChIKeyGDDALBHXGPBILC-UHFFFAOYSA-N
XLogP4.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate with MolForge

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Related Compounds

methyl 2-butan-2-yloxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 133205414
ethyl 5-[(3-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 133205439
methyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-methoxybenzoate
CID 100763011
methyl 2-ethoxy-5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100763017
methyl 5-[[(1R,3R)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100756839
methyl 2-ethoxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 100766696
ethyl 5-[(1-ethoxy-4-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 100763068
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768372
ethyl 5-[[(1S,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100762435
ethyl 5-[(1-ethoxycycloheptanecarbonyl)amino]-2-propan-2-yloxybenzoate
CID 100762130
methyl 5-[[(1R,3R)-1-ethoxy-3-methylcyclohexanecarbonyl]amino]-2-propoxybenzoate
CID 100762284
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate?
The IUPAC name of methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate (CID 100768405) is methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate?
The canonical SMILES for methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate is CCCOC1(C(=O)Nc2ccc(OC(C)C)c(C(=O)OC)c2)CCC(C)CC1.
What is the InChIKey of methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate?
The InChIKey is GDDALBHXGPBILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-6-13-27-22(11-9-16(4)10-12-22)21(25)23-17-7-8-19(28-15(2)3)18(14-17)20(24)26-5/h7-8,14-16H,6,9-13H2,1-5H3,(H,23,25).
What are the key properties of methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate?
methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate has a molecular weight of 391.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methyl-1-propoxycyclohexanecarbonyl)amino]-2-propan-2-yloxybenzoate is sourced from PubChem (CID 100768405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).