3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid

C28H38N2O3 — CID 91611620

IUPAC3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid
SMILESC=C(NOCc1ccc(C2CCCCC2)c(C)c1)c1ccc(CNCCC(=O)O)c(CC)c1
InChIInChI=1S/C28H38N2O3/c1-4-23-17-25(11-12-26(23)18-29-15-14-28(31)32)21(3)30-33-19-22-10-13-27(20(2)16-22)24-8-6-5-7-9-24/h10-13,16-17,24,29-30H,3-9,14-15,18-19H2,1-2H3,(H,31,32)
InChIKeyGEEFBACGIUXHIP-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.86
Rot. Bonds12

About 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid

3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid (PubChem CID 91611620) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid
PubChem CID91611620
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid
SMILESC=C(NOCc1ccc(C2CCCCC2)c(C)c1)c1ccc(CNCCC(=O)O)c(CC)c1
InChIInChI=1S/C28H38N2O3/c1-4-23-17-25(11-12-26(23)18-29-15-14-28(31)32)21(3)30-33-19-22-10-13-27(20(2)16-22)24-8-6-5-7-9-24/h10-13,16-17,24,29-30H,3-9,14-15,18-19H2,1-2H3,(H,31,32)
InChIKeyGEEFBACGIUXHIP-UHFFFAOYSA-N
XLogP5.86
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91283419
3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
CID 142971055
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
CID 142971056
CID 89097102
CID 89097102
2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid
CID 170902662
3-[[(5E)-5-[(4-cyclohexyl-3-methylphenyl)methoxyimino]-3,4-dihydro-2H-1-benzoxepin-8-yl]methylamino]propanoic acid
CID 143098205
3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 87260634
3-[[4-[1-[[4-(3-methoxyphenyl)phenyl]methoxyamino]ethenyl]phenyl]methylamino]propanoic acid
CID 91349332
3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 126659420
N-[(4-cyclohexyl-3-methylphenyl)methoxy]-1-[3-ethyl-4-[(3-methylazetidin-1-yl)methyl]phenyl]ethanamine
CID 126659353
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
CID 11179154

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid (CID 91611620) is 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid is C=C(NOCc1ccc(C2CCCCC2)c(C)c1)c1ccc(CNCCC(=O)O)c(CC)c1.
What is the InChIKey of 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid?
The InChIKey is GEEFBACGIUXHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-4-23-17-25(11-12-26(23)18-29-15-14-28(31)32)21(3)30-33-19-22-10-13-27(20(2)16-22)24-8-6-5-7-9-24/h10-13,16-17,24,29-30H,3-9,14-15,18-19H2,1-2H3,(H,31,32).
What are the key properties of 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid?
3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid has a molecular weight of 450.62 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid is sourced from PubChem (CID 91611620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).