2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid

C21H32N2O3 — CID 145220984

IUPAC2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
SMILESC=C(C)Nc1cc(OCC(=O)O)ccc1N(CC(C)C)C1CCCCC1
InChIInChI=1S/C21H32N2O3/c1-15(2)13-23(17-8-6-5-7-9-17)20-11-10-18(26-14-21(24)25)12-19(20)22-16(3)4/h10-12,15,17,22H,3,5-9,13-14H2,1-2,4H3,(H,24,25)
InChIKeyZYWIHJIDOFNDFN-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.89
Rot. Bonds9

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid (PubChem CID 145220984) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
PubChem CID145220984
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
SMILESC=C(C)Nc1cc(OCC(=O)O)ccc1N(CC(C)C)C1CCCCC1
InChIInChI=1S/C21H32N2O3/c1-15(2)13-23(17-8-6-5-7-9-17)20-11-10-18(26-14-21(24)25)12-19(20)22-16(3)4/h10-12,15,17,22H,3,5-9,13-14H2,1-2,4H3,(H,24,25)
InChIKeyZYWIHJIDOFNDFN-UHFFFAOYSA-N
XLogP4.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]acetic acid
CID 137370540
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
CID 157361275
2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid
CID 161456900
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide
CID 157452284
2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
CID 163470079
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
CID 126722123
2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid
CID 145220988
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122587374

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid?
The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid (CID 145220984) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid is C=C(C)Nc1cc(OCC(=O)O)ccc1N(CC(C)C)C1CCCCC1.
What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid?
The InChIKey is ZYWIHJIDOFNDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15(2)13-23(17-8-6-5-7-9-17)20-11-10-18(26-14-21(24)25)12-19(20)22-16(3)4/h10-12,15,17,22H,3,5-9,13-14H2,1-2,4H3,(H,24,25).
What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid?
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid has a molecular weight of 360.50 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid is sourced from PubChem (CID 145220984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).