methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate

C23H31NO2 — CID 71600856

IUPACmethyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CNCCC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C23H31NO2/c1-26-23(25)7-6-16-2-4-17(5-3-16)15-24-9-8-22-20-11-18-10-19(13-20)14-21(22)12-18/h2-7,18-22,24H,8-15H2,1H3/b7-6+
InChIKeyAYGRVGXYFDGJOG-VOTSOKGWSA-N
MW353.51 g/mol
LogP4.42
Rot. Bonds7

About methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate (PubChem CID 71600856) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate
PubChem CID71600856
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Namemethyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CNCCC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C23H31NO2/c1-26-23(25)7-6-16-2-4-17(5-3-16)15-24-9-8-22-20-11-18-10-19(13-20)14-21(22)12-18/h2-7,18-22,24H,8-15H2,1H3/b7-6+
InChIKeyAYGRVGXYFDGJOG-VOTSOKGWSA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (E)-3-[4-[[2-(2-adamantyl)ethoxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 67394896
methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
CID 58415743
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-[4-[[(4-acetylbenzoyl)amino]methyl]phenyl]prop-2-enoate
CID 163207808
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
methyl (E)-3-[4-(isocyanomethyl)phenyl]prop-2-enoate
CID 20667127
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
CID 134521573

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate (CID 71600856) is methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CNCCC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate?
The InChIKey is AYGRVGXYFDGJOG-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H31NO2/c1-26-23(25)7-6-16-2-4-17(5-3-16)15-24-9-8-22-20-11-18-10-19(13-20)14-21(22)12-18/h2-7,18-22,24H,8-15H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate has a molecular weight of 353.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[2-(2-adamantyl)ethylamino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 71600856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).