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

C27H34N2O5 — CID 90872974

IUPAC3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
SMILESCCC1CCC(COc2ccc(C=CC(=O)OCCc3c(N)cc(N)cc3C(=O)O)cc2)CC1
InChIInChI=1S/C27H34N2O5/c1-2-18-3-5-20(6-4-18)17-34-22-10-7-19(8-11-22)9-12-26(30)33-14-13-23-24(27(31)32)15-21(28)16-25(23)29/h7-12,15-16,18,20H,2-6,13-14,17,28-29H2,1H3,(H,31,32)
InChIKeyRQFLCEKATZWVPY-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.94
Rot. Bonds10

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

3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid (PubChem CID 90872974) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
PubChem CID90872974
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
SMILESCCC1CCC(COc2ccc(C=CC(=O)OCCc3c(N)cc(N)cc3C(=O)O)cc2)CC1
InChIInChI=1S/C27H34N2O5/c1-2-18-3-5-20(6-4-18)17-34-22-10-7-19(8-11-22)9-12-26(30)33-14-13-23-24(27(31)32)15-21(28)16-25(23)29/h7-12,15-16,18,20H,2-6,13-14,17,28-29H2,1H3,(H,31,32)
InChIKeyRQFLCEKATZWVPY-UHFFFAOYSA-N
XLogP4.94
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-2-[2-[3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 91434731
2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 68613360
3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 68610916
3,5-diamino-2-[2-[3-[4-[difluoro-(4-pentyl-1-bicyclo[2.2.2]octanyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 123884037
3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 123844393
(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68611810
11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate
CID 68612946
2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 68612654
6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 68611336
2-(2,4-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577600
3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid
CID 91068956
(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68610633

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?
The IUPAC name of 3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid (CID 90872974) is 3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid.
What is the SMILES notation for 3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?
The canonical SMILES for 3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid is CCC1CCC(COc2ccc(C=CC(=O)OCCc3c(N)cc(N)cc3C(=O)O)cc2)CC1.
What is the InChIKey of 3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?
The InChIKey is RQFLCEKATZWVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-2-18-3-5-20(6-4-18)17-34-22-10-7-19(8-11-22)9-12-26(30)33-14-13-23-24(27(31)32)15-21(28)16-25(23)29/h7-12,15-16,18,20H,2-6,13-14,17,28-29H2,1H3,(H,31,32).
What are the key properties of 3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid?
3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid has a molecular weight of 466.58 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-[2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid is sourced from PubChem (CID 90872974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).