3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane

C34H56N2O3 — CID 142971055

IUPAC3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
SMILESCC.CC.CC.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C)c2)ccc1CNCCC(=O)O
InChIInChI=1S/C28H38N2O3.3C2H6/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;3*1-2/h10-13,16-17,24,29H,4-9,14-15,18-19H2,1-3H3,(H,31,32);3*1-2H3/b30-21+;;;
InChIKeyQDIXGLSZKYGQHG-BWPRUCLXSA-N
MW540.83 g/mol
LogP9.19
Rot. Bonds11

About 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane

3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane (PubChem CID 142971055) has the molecular formula C34H56N2O3 and a molecular weight of 540.83 g/mol. Its IUPAC name is 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane.

Molecular Properties

Compound Name3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
PubChem CID142971055
Molecular FormulaC34H56N2O3
Molecular Weight540.83 g/mol
Exact Mass540.43
IUPAC Name3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
SMILESCC.CC.CC.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C)c2)ccc1CNCCC(=O)O
InChIInChI=1S/C28H38N2O3.3C2H6/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;3*1-2/h10-13,16-17,24,29H,4-9,14-15,18-19H2,1-3H3,(H,31,32);3*1-2H3/b30-21+;;;
InChIKeyQDIXGLSZKYGQHG-BWPRUCLXSA-N
XLogP9.19
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
CID 142971056
3-[[4-[1-[(4-cyclohexyl-3-methylphenyl)methoxyamino]ethenyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91611620
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
2-[1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]acetic acid
CID 151601704
2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid
CID 167062229
3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91283419
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol
CID 126723004
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CID 172987799
3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
CID 11179154
3-[6-[N-[(4-cyclohexyl-3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 72782671
3-[[6-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
CID 75057816

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane?
The IUPAC name of 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane (CID 142971055) is 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane.
What is the SMILES notation for 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane?
The canonical SMILES for 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane is CC.CC.CC.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C)c2)ccc1CNCCC(=O)O.
What is the InChIKey of 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane?
The InChIKey is QDIXGLSZKYGQHG-BWPRUCLXSA-N. The full InChI is InChI=1S/C28H38N2O3.3C2H6/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;3*1-2/h10-13,16-17,24,29H,4-9,14-15,18-19H2,1-3H3,(H,31,32);3*1-2H3/b30-21+;;;.
What are the key properties of 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane?
3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane has a molecular weight of 540.83 g/mol, XLogP of 9.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane is sourced from PubChem (CID 142971055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).