3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate

C28H38N2O2 — CID 134200701

IUPAC3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2)ccc1CNCCN
InChIInChI=1S/C28H38N2O2/c1-21(2)28(31)32-18-6-9-25-19-26(14-15-27(25)20-30-17-16-29)24-12-10-23(11-13-24)22-7-4-3-5-8-22/h10-15,19,22,30H,1,3-9,16-18,20,29H2,2H3
InChIKeyZNSSHXDPRAIBBD-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.50
Rot. Bonds11

About 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate

3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 134200701) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate
PubChem CID134200701
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2)ccc1CNCCN
InChIInChI=1S/C28H38N2O2/c1-21(2)28(31)32-18-6-9-25-19-26(14-15-27(25)20-30-17-16-29)24-12-10-23(11-13-24)22-7-4-3-5-8-22/h10-15,19,22,30H,1,3-9,16-18,20,29H2,2H3
InChIKeyZNSSHXDPRAIBBD-UHFFFAOYSA-N
XLogP5.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200914
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200912
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134200643
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[4-(4-cyclohexylphenyl)-2-ethylphenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 138718439
2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200373
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485
3-[2-(3-hydroxypropyl)-5-(4-propylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134193029
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122691

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate (CID 134200701) is 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2)ccc1CNCCN.
What is the InChIKey of 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is ZNSSHXDPRAIBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-21(2)28(31)32-18-6-9-25-19-26(14-15-27(25)20-30-17-16-29)24-12-10-23(11-13-24)22-7-4-3-5-8-22/h10-15,19,22,30H,1,3-9,16-18,20,29H2,2H3.
What are the key properties of 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate?
3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 434.62 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).