ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate

C29H38N2O5 — CID 70840626

IUPACethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(C(=O)NCCNC(=O)C3=CC(C)C(C4CC4)C=C3)cc2)CC1
InChIInChI=1S/C29H38N2O5/c1-3-35-29(34)22-8-13-25(14-9-22)36-24-11-6-21(7-12-24)27(32)30-16-17-31-28(33)23-10-15-26(19(2)18-23)20-4-5-20/h6-7,10-12,15,18-20,22,25-26H,3-5,8-9,13-14,16-17H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyGXRFSORRORASDW-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.19
Rot. Bonds10

About ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate

ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 70840626) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
PubChem CID70840626
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Nameethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(C(=O)NCCNC(=O)C3=CC(C)C(C4CC4)C=C3)cc2)CC1
InChIInChI=1S/C29H38N2O5/c1-3-35-29(34)22-8-13-25(14-9-22)36-24-11-6-21(7-12-24)27(32)30-16-17-31-28(33)23-10-15-26(19(2)18-23)20-4-5-20/h6-7,10-12,15,18-20,22,25-26H,3-5,8-9,13-14,16-17H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyGXRFSORRORASDW-UHFFFAOYSA-N
XLogP4.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 89020824
ethyl 4-[4-[2-(phenylcarbamoylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 66761978
ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate
CID 158863273
ethyl 4-[4-(2-aminoethylcarbamoyl)-2-fluorophenoxy]cyclohexane-1-carboxylate
CID 66762365
[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537565
ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 66761492
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260
N-(2-aminoethyl)-4-cyclohexyloxybenzamide
CID 110465257
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-ethylbenzamide
CID 42153100
ethyl 4-[[5-[4-[(4-cyclopropylbenzoyl)amino]butanoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 147181891
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840516

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate (CID 70840626) is ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(C(=O)NCCNC(=O)C3=CC(C)C(C4CC4)C=C3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate?
The InChIKey is GXRFSORRORASDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-3-35-29(34)22-8-13-25(14-9-22)36-24-11-6-21(7-12-24)27(32)30-16-17-31-28(33)23-10-15-26(19(2)18-23)20-4-5-20/h6-7,10-12,15,18-20,22,25-26H,3-5,8-9,13-14,16-17H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate?
ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 70840626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).