benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate

C28H30N2O4 — CID 157304706

IUPACbenzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate
SMILESCc1ccc(NC(=O)NC2CCC(Oc3ccc(C(=O)OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H30N2O4/c1-20-7-11-23(12-8-20)29-28(32)30-24-13-17-26(18-14-24)34-25-15-9-22(10-16-25)27(31)33-19-21-5-3-2-4-6-21/h2-12,15-16,24,26H,13-14,17-19H2,1H3,(H2,29,30,32)
InChIKeyBCHXWIAXLVIYRR-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.86
Rot. Bonds7

About benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate

benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate (PubChem CID 157304706) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate
PubChem CID157304706
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Namebenzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate
SMILESCc1ccc(NC(=O)NC2CCC(Oc3ccc(C(=O)OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H30N2O4/c1-20-7-11-23(12-8-20)29-28(32)30-24-13-17-26(18-14-24)34-25-15-9-22(10-16-25)27(31)33-19-21-5-3-2-4-6-21/h2-12,15-16,24,26H,13-14,17-19H2,1H3,(H2,29,30,32)
InChIKeyBCHXWIAXLVIYRR-UHFFFAOYSA-N
XLogP5.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 158421344
2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601943
1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 162127990
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate
CID 71730285
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
benzyl 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)benzoate
CID 66761730
2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid
CID 20602523
butyl 4-(cyclohexylcarbamoylamino)benzoate
CID 5108905
1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
1-(4-hydroxycyclohexyl)-3-(4-methylphenyl)urea
CID 17412691
benzyl 4-[(cyclopropylamino)methyl]benzoate
CID 138498071

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate?
The IUPAC name of benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate (CID 157304706) is benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate.
What is the SMILES notation for benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate?
The canonical SMILES for benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate is Cc1ccc(NC(=O)NC2CCC(Oc3ccc(C(=O)OCc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate?
The InChIKey is BCHXWIAXLVIYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-20-7-11-23(12-8-20)29-28(32)30-24-13-17-26(18-14-24)34-25-15-9-22(10-16-25)27(31)33-19-21-5-3-2-4-6-21/h2-12,15-16,24,26H,13-14,17-19H2,1H3,(H2,29,30,32).
What are the key properties of benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate?
benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate has a molecular weight of 458.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate is sourced from PubChem (CID 157304706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).