[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate

C23H27NO5 — CID 7455330

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C2(c3ccccc3)CCCC2)cc1OC
InChIInChI=1S/C23H27NO5/c1-27-19-11-10-17(14-20(19)28-2)15-24-21(25)16-29-22(26)23(12-6-7-13-23)18-8-4-3-5-9-18/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3,(H,24,25)
InChIKeyHMCQFKULKQASDF-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.38
Rot. Bonds8

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate (PubChem CID 7455330) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
PubChem CID7455330
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)C2(c3ccccc3)CCCC2)cc1OC
InChIInChI=1S/C23H27NO5/c1-27-19-11-10-17(14-20(19)28-2)15-24-21(25)16-29-22(26)23(12-6-7-13-23)18-8-4-3-5-9-18/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3,(H,24,25)
InChIKeyHMCQFKULKQASDF-UHFFFAOYSA-N
XLogP3.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641677
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455322
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526240
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 100600748
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8807699
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588308
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,2-diphenylacetate
CID 2520755
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 8527029
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526166
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
1-amino-N-[(3,4-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119263568

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate (CID 7455330) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate is COc1ccc(CNC(=O)COC(=O)C2(c3ccccc3)CCCC2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
The InChIKey is HMCQFKULKQASDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-27-19-11-10-17(14-20(19)28-2)15-24-21(25)16-29-22(26)23(12-6-7-13-23)18-8-4-3-5-9-18/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3,(H,24,25).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 7455330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).