ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate

C23H31NO2 — CID 101027488

IUPACethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO2/c1-2-26-22(25)21(13-17-6-4-3-5-7-17)8-9-24-23-14-18-10-19(15-23)12-20(11-18)16-23/h3-7,13,18-20,24H,2,8-12,14-16H2,1H3/b21-13+
InChIKeyMMRMORZPUKKRCT-FYJGNVAPSA-N
MW353.51 g/mol
LogP4.58
Rot. Bonds7

About ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate

ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate (PubChem CID 101027488) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate.

Molecular Properties

Compound Nameethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate
PubChem CID101027488
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Nameethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate
SMILESCCOC(=O)/C(=C/c1ccccc1)CCNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31NO2/c1-2-26-22(25)21(13-17-6-4-3-5-7-17)8-9-24-23-14-18-10-19(15-23)12-20(11-18)16-23/h3-7,13,18-20,24H,2,8-12,14-16H2,1H3/b21-13+
InChIKeyMMRMORZPUKKRCT-FYJGNVAPSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate 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

1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate
CID 102149572
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
4-(3-chlorophenyl)-3-ethoxycarbonylbut-3-enoic acid
CID 139765791

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate?
The IUPAC name of ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate (CID 101027488) is ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate.
What is the SMILES notation for ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate?
The canonical SMILES for ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate is CCOC(=O)/C(=C/c1ccccc1)CCNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate?
The InChIKey is MMRMORZPUKKRCT-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H31NO2/c1-2-26-22(25)21(13-17-6-4-3-5-7-17)8-9-24-23-14-18-10-19(15-23)12-20(11-18)16-23/h3-7,13,18-20,24H,2,8-12,14-16H2,1H3/b21-13+.
What are the key properties of ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate?
ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate has a molecular weight of 353.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-(1-adamantylamino)-2-benzylidenebutanoate is sourced from PubChem (CID 101027488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).