[3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine

C37H44N4O3 — CID 158491321

IUPAC[3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine
SMILESC=C(C)C(=O)OCC(O)CNc1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1
InChIInChI=1S/C19H22N2O3.C18H22N2/c1-14(2)19(23)24-13-18(22)12-20-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h3-11,18,20-22H,1,12-13H2,2H3;1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2
InChIKeyHISPWXZKBVKZOI-UHFFFAOYSA-N
MW592.78 g/mol
LogP8.50
Rot. Bonds12

About [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine

[3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine (PubChem CID 158491321) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name[3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine
PubChem CID158491321
Molecular FormulaC37H44N4O3
Molecular Weight592.78 g/mol
Exact Mass592.34
IUPAC Name[3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine
SMILESC=C(C)C(=O)OCC(O)CNc1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1
InChIInChI=1S/C19H22N2O3.C18H22N2/c1-14(2)19(23)24-13-18(22)12-20-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h3-11,18,20-22H,1,12-13H2,2H3;1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2
InChIKeyHISPWXZKBVKZOI-UHFFFAOYSA-N
XLogP8.50
TPSA94.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine (CID 158491321) is [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine is C=C(C)C(=O)OCC(O)CNc1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1.
What is the InChIKey of [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine?
The InChIKey is HISPWXZKBVKZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.C18H22N2/c1-14(2)19(23)24-13-18(22)12-20-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16;1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h3-11,18,20-22H,1,12-13H2,2H3;1,3-4,7-8,11-14,16,19-20H,2,5-6,9-10H2.
What are the key properties of [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine?
[3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine has a molecular weight of 592.78 g/mol, XLogP of 8.50, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate;1-N-cyclohexyl-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 158491321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).