ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate

C22H25NO2 — CID 85374780

IUPACethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccccc2)C(c2ccccc2)CC1C
InChIInChI=1S/C22H25NO2/c1-3-25-22(24)20-16(2)14-19(18-12-8-5-9-13-18)21(20)23-15-17-10-6-4-7-11-17/h4-13,16,19,23H,3,14-15H2,1-2H3
InChIKeyYTMCFYOIUIDCNS-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.42
Rot. Bonds6

About ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate

ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate (PubChem CID 85374780) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate
PubChem CID85374780
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Nameethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccccc2)C(c2ccccc2)CC1C
InChIInChI=1S/C22H25NO2/c1-3-25-22(24)20-16(2)14-19(18-12-8-5-9-13-18)21(20)23-15-17-10-6-4-7-11-17/h4-13,16,19,23H,3,14-15H2,1-2H3
InChIKeyYTMCFYOIUIDCNS-UHFFFAOYSA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 15404215
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl 6-ethyl-2-oxo-4-phenyl-3,4-dihydropyran-5-carboxylate
CID 141454268
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
CID 10664236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate (CID 85374780) is ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate is CCOC(=O)C1=C(NCc2ccccc2)C(c2ccccc2)CC1C.
What is the InChIKey of ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate?
The InChIKey is YTMCFYOIUIDCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-25-22(24)20-16(2)14-19(18-12-8-5-9-13-18)21(20)23-15-17-10-6-4-7-11-17/h4-13,16,19,23H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate?
ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-5-methyl-3-phenylcyclopentene-1-carboxylate is sourced from PubChem (CID 85374780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).