2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid

C23H27N3O3 — CID 22039616

IUPAC2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
SMILESCCOc1cc(CNC2CCCC2)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C23H27N3O3/c1-2-29-21-12-17(15-25-19-5-3-4-6-19)11-18(13-21)22(23(27)28)26-20-9-7-16(14-24)8-10-20/h7-13,19,22,25-26H,2-6,15H2,1H3,(H,27,28)
InChIKeyRABGTQKLGMEXOE-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.23
Rot. Bonds9

About 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid

2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid (PubChem CID 22039616) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
PubChem CID22039616
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
SMILESCCOc1cc(CNC2CCCC2)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C23H27N3O3/c1-2-29-21-12-17(15-25-19-5-3-4-6-19)11-18(13-21)22(23(27)28)26-20-9-7-16(14-24)8-10-20/h7-13,19,22,25-26H,2-6,15H2,1H3,(H,27,28)
InChIKeyRABGTQKLGMEXOE-UHFFFAOYSA-N
XLogP4.23
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
CID 139927855
2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid
CID 22040023
2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576
ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate
CID 139927797
methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate
CID 86583539

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid (CID 22039616) is 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid is CCOc1cc(CNC2CCCC2)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid?
The InChIKey is RABGTQKLGMEXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-29-21-12-17(15-25-19-5-3-4-6-19)11-18(13-21)22(23(27)28)26-20-9-7-16(14-24)8-10-20/h7-13,19,22,25-26H,2-6,15H2,1H3,(H,27,28).
What are the key properties of 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid?
2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid has a molecular weight of 393.49 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid is sourced from PubChem (CID 22039616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).