methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate

C33H39N3O6 — CID 91223503

IUPACmethyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN(C(=O)CC2CCCCC2)c2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1
InChIInChI=1S/C33H39N3O6/c1-23-9-7-8-12-28(23)34-33(39)35-29-18-15-26(22-30(29)40-2)36(31(37)21-24-10-5-4-6-11-24)19-20-42-27-16-13-25(14-17-27)32(38)41-3/h7-9,12-18,22,24H,4-6,10-11,19-21H2,1-3H3,(H2,34,35,39)
InChIKeyKUPGPMVPPSQSGM-UHFFFAOYSA-N
MW573.69 g/mol
LogP6.82
Rot. Bonds11

About methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate

methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate (PubChem CID 91223503) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate
PubChem CID91223503
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Namemethyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN(C(=O)CC2CCCCC2)c2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1
InChIInChI=1S/C33H39N3O6/c1-23-9-7-8-12-28(23)34-33(39)35-29-18-15-26(22-30(29)40-2)36(31(37)21-24-10-5-4-6-11-24)19-20-42-27-16-13-25(14-17-27)32(38)41-3/h7-9,12-18,22,24H,4-6,10-11,19-21H2,1-3H3,(H2,34,35,39)
InChIKeyKUPGPMVPPSQSGM-UHFFFAOYSA-N
XLogP6.82
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate with MolForge

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Related Compounds

methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate
CID 91246602
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 20738315
4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid
CID 23512197
2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-[2-(4-methylphenoxy)ethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 20737947
methyl 3-methoxy-4-(2-methylanilino)benzoate
CID 69185504
3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
CID 18315254
4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid
CID 69333049
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
CID 70086991
4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 142036552
2-cyclohexyl-N-(2-methoxyphenyl)acetamide
CID 880879
3-cyclopentyl-N-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-N-phenylpropanamide
CID 42706802
3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
CID 18315247

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate (CID 91223503) is methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate is COC(=O)c1ccc(OCCN(C(=O)CC2CCCCC2)c2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate?
The InChIKey is KUPGPMVPPSQSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-23-9-7-8-12-28(23)34-33(39)35-29-18-15-26(22-30(29)40-2)36(31(37)21-24-10-5-4-6-11-24)19-20-42-27-16-13-25(14-17-27)32(38)41-3/h7-9,12-18,22,24H,4-6,10-11,19-21H2,1-3H3,(H2,34,35,39).
What are the key properties of methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate?
methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate has a molecular weight of 573.69 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate is sourced from PubChem (CID 91223503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).