ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate

C23H27NO3 — CID 19077670

IUPACethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccccc2)C(COCc2ccccc2)CC1
InChIInChI=1S/C23H27NO3/c1-2-27-23(25)21-14-13-20(17-26-16-19-11-7-4-8-12-19)22(21)24-15-18-9-5-3-6-10-18/h3-12,20,24H,2,13-17H2,1H3
InChIKeyWIIIWYUBMCTOJR-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.22
Rot. Bonds9

About ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate

ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate (PubChem CID 19077670) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate
PubChem CID19077670
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Nameethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccccc2)C(COCc2ccccc2)CC1
InChIInChI=1S/C23H27NO3/c1-2-27-23(25)21-14-13-20(17-26-16-19-11-7-4-8-12-19)22(21)24-15-18-9-5-3-6-10-18/h3-12,20,24H,2,13-17H2,1H3
InChIKeyWIIIWYUBMCTOJR-UHFFFAOYSA-N
XLogP4.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2836941
Benzyl 4-(3-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 563608
1,4-Dihydropyridine, 3-carbenzyloxy-5-carbethoxy-6-methyl-2-phenyl-4-styryl-
CID 5368388
1,4-Dihydropyridine, 5-benzyloxycarbonyl-3-ethoxycarbonyl-6-methyl-4-(2-phenylethenyl)-
CID 5368403
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
Benzyl 3-(6-methoxy-6-oxohexyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 5459622
Benzyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855413
(4-fluorophenyl)methyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71552197
(2-methylphenyl)methyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71552198
5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10715488
benzyl 4-(3-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44270550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate (CID 19077670) is ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate is CCOC(=O)C1=C(NCc2ccccc2)C(COCc2ccccc2)CC1.
What is the InChIKey of ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate?
The InChIKey is WIIIWYUBMCTOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-2-27-23(25)21-14-13-20(17-26-16-19-11-7-4-8-12-19)22(21)24-15-18-9-5-3-6-10-18/h3-12,20,24H,2,13-17H2,1H3.
What are the key properties of ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate?
ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-3-(phenylmethoxymethyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 19077670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).