2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate

C27H34N2O5 — CID 68613360

IUPAC2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
SMILESCCC1CCC(COc2ccc(C=CC(=O)OCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C27H34N2O5/c1-2-19-3-5-21(6-4-19)18-34-25-10-7-20(8-11-25)9-12-26(30)32-13-14-33-27(31)22-15-23(28)17-24(29)16-22/h7-12,15-17,19,21H,2-6,13-14,18,28-29H2,1H3
InChIKeyRZKIJNNQABXIKL-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.86
Rot. Bonds10

About 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate

2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate (PubChem CID 68613360) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
PubChem CID68613360
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
SMILESCCC1CCC(COc2ccc(C=CC(=O)OCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C27H34N2O5/c1-2-19-3-5-21(6-4-19)18-34-25-10-7-20(8-11-25)9-12-26(30)32-13-14-33-27(31)22-15-23(28)17-24(29)16-22/h7-12,15-17,19,21H,2-6,13-14,18,28-29H2,1H3
InChIKeyRZKIJNNQABXIKL-UHFFFAOYSA-N
XLogP4.86
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 68610916
11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate
CID 68612946
6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 68611336
2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 68612654
3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 90872974
8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate
CID 87514723
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 144577578
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 91434731
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
6-[4-[(E)-3-oxo-3-[6-(4-phenylphenoxy)hexoxy]prop-1-enyl]phenoxy]hexyl 3,5-diaminobenzoate
CID 59217453

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate?
The IUPAC name of 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate (CID 68613360) is 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate.
What is the SMILES notation for 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate?
The canonical SMILES for 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate is CCC1CCC(COc2ccc(C=CC(=O)OCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1.
What is the InChIKey of 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate?
The InChIKey is RZKIJNNQABXIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-2-19-3-5-21(6-4-19)18-34-25-10-7-20(8-11-25)9-12-26(30)32-13-14-33-27(31)22-15-23(28)17-24(29)16-22/h7-12,15-17,19,21H,2-6,13-14,18,28-29H2,1H3.
What are the key properties of 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate?
2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate has a molecular weight of 466.58 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate is sourced from PubChem (CID 68613360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).