ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate

C27H32N2O2 — CID 77261600

IUPACethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(C2CCC(NC(C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C27H32N2O2/c1-3-31-27(30)18-28-23-14-11-20(12-15-23)22-13-16-24(17-22)29-19(2)25-10-6-8-21-7-4-5-9-26(21)25/h4-12,14-15,19,22,24,28-29H,3,13,16-18H2,1-2H3
InChIKeyPBWBPJQNGDIRPA-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.80
Rot. Bonds8

About ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate

ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate (PubChem CID 77261600) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate
PubChem CID77261600
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Nameethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate
SMILESCCOC(=O)CNc1ccc(C2CCC(NC(C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C27H32N2O2/c1-3-31-27(30)18-28-23-14-11-20(12-15-23)22-13-16-24(17-22)29-19(2)25-10-6-8-21-7-4-5-9-26(21)25/h4-12,14-15,19,22,24,28-29H,3,13,16-18H2,1-2H3
InChIKeyPBWBPJQNGDIRPA-UHFFFAOYSA-N
XLogP5.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate
CID 67296479
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148
ethyl 3-[3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoate
CID 68781120
ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate
CID 67296309
methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate
CID 68779930
N-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cycloheptyl]phenyl]acetamide
CID 59617302
2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride
CID 142764374
3-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenyl]propanoic acid
CID 68783057
2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid
CID 141396243
2-[2-methyl-4-[(1R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetic acid
CID 143943984
2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid
CID 59617228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate (CID 77261600) is ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate is CCOC(=O)CNc1ccc(C2CCC(NC(C)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate?
The InChIKey is PBWBPJQNGDIRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-3-31-27(30)18-28-23-14-11-20(12-15-23)22-13-16-24(17-22)29-19(2)25-10-6-8-21-7-4-5-9-26(21)25/h4-12,14-15,19,22,24,28-29H,3,13,16-18H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate?
ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate has a molecular weight of 416.57 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate is sourced from PubChem (CID 77261600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).