methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate

C28H37N3O5 — CID 68588073

IUPACmethyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCC(=O)C1CCC(c2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)CC1
InChIInChI=1S/C28H37N3O5/c1-18-6-15-25(35-4)23(16-18)31-27(34)30-22-13-11-20(12-14-22)19-7-9-21(10-8-19)24(32)17-29-28(2,3)26(33)36-5/h6,11-16,19,21,29H,7-10,17H2,1-5H3,(H2,30,31,34)
InChIKeyNCCUZTLKFFCSST-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.03
Rot. Bonds9

About methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate

methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate (PubChem CID 68588073) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate
PubChem CID68588073
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Namemethyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCC(=O)C1CCC(c2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)CC1
InChIInChI=1S/C28H37N3O5/c1-18-6-15-25(35-4)23(16-18)31-27(34)30-22-13-11-20(12-14-22)19-7-9-21(10-8-19)24(32)17-29-28(2,3)26(33)36-5/h6,11-16,19,21,29H,7-10,17H2,1-5H3,(H2,30,31,34)
InChIKeyNCCUZTLKFFCSST-UHFFFAOYSA-N
XLogP5.03
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate with MolForge

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Related Compounds

2-[[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexanecarbonyl]amino]-2-methylpropanoic acid
CID 24992616
4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 59278786
1-[4-(4-hydroxycyclohexyl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 71072413
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
1-(4-bromophenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 17284854
methyl 4-[(2-methoxy-5-methylphenyl)carbamoylamino]benzoate
CID 108992050
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-(2-methoxy-5-methylphenyl)urea
CID 111976234
1-N-(4-ethylphenyl)-4-N-(2-methoxy-5-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150784
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 8708974
cis-(1R,3S)-3-[(2-methoxy-5-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324088
1-(2-methoxy-5-methylphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69447816
1-N-(2-methoxy-5-methylphenyl)-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate (CID 68588073) is methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NCC(=O)C1CCC(c2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)CC1.
What is the InChIKey of methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate?
The InChIKey is NCCUZTLKFFCSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-18-6-15-25(35-4)23(16-18)31-27(34)30-22-13-11-20(12-14-22)19-7-9-21(10-8-19)24(32)17-29-28(2,3)26(33)36-5/h6,11-16,19,21,29H,7-10,17H2,1-5H3,(H2,30,31,34).
What are the key properties of methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate?
methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate has a molecular weight of 495.62 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]cyclohexyl]-2-oxoethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 68588073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).