[3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate

C25H32N2O3 — CID 54175342

IUPAC[3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CNc1ccc(Nc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C25H32N2O3/c1-18(2)25(29)30-17-24(28)16-26-21-12-14-23(15-13-21)27-22-10-8-20(9-11-22)19-6-4-3-5-7-19/h8-15,19,24,26-28H,1,3-7,16-17H2,2H3
InChIKeyOXXPYVJUNSDISF-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.37
Rot. Bonds9

About [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 54175342) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID54175342
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CNc1ccc(Nc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C25H32N2O3/c1-18(2)25(29)30-17-24(28)16-26-21-12-14-23(15-13-21)27-22-10-8-20(9-11-22)19-6-4-3-5-7-19/h8-15,19,24,26-28H,1,3-7,16-17H2,2H3
InChIKeyOXXPYVJUNSDISF-UHFFFAOYSA-N
XLogP5.37
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine
CID 158491321
[3-(2-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 154035424
methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 3-[[4-[(4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoate
CID 67483542
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate
CID 123341980
2-[2-[4-[1-(4-cyclohexylphenyl)-1-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]ethyl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 145446970
3-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]amino]cyclohexane-1-carboxylic acid
CID 167132107
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
2-[(4-cyclohexylanilino)methyl]butanenitrile
CID 115253486
[2-(4-cyclohexylphenyl)-5-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 134200413
methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 162209413
methyl 3-(4-cyclohexylanilino)benzoate
CID 139962922

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 54175342) is [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CNc1ccc(Nc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is OXXPYVJUNSDISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18(2)25(29)30-17-24(28)16-26-21-12-14-23(15-13-21)27-22-10-8-20(9-11-22)19-6-4-3-5-7-19/h8-15,19,24,26-28H,1,3-7,16-17H2,2H3.
What are the key properties of [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 408.54 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-cyclohexylanilino)anilino]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 54175342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).