1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid

C24H30N2O4 — CID 169291980

IUPAC1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid
SMILESCCOc1cncc(-c2ccc(NC3(C(=O)O)CCCC3)cc2COC2CC2)c1C
InChIInChI=1S/C24H30N2O4/c1-3-29-22-14-25-13-21(16(22)2)20-9-6-18(12-17(20)15-30-19-7-8-19)26-24(23(27)28)10-4-5-11-24/h6,9,12-14,19,26H,3-5,7-8,10-11,15H2,1-2H3,(H,27,28)
InChIKeyTVCHIRXGRPCFGG-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.94
Rot. Bonds9

About 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid

1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid (PubChem CID 169291980) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid
PubChem CID169291980
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid
SMILESCCOc1cncc(-c2ccc(NC3(C(=O)O)CCCC3)cc2COC2CC2)c1C
InChIInChI=1S/C24H30N2O4/c1-3-29-22-14-25-13-21(16(22)2)20-9-6-18(12-17(20)15-30-19-7-8-19)26-24(23(27)28)10-4-5-11-24/h6,9,12-14,19,26H,3-5,7-8,10-11,15H2,1-2H3,(H,27,28)
InChIKeyTVCHIRXGRPCFGG-UHFFFAOYSA-N
XLogP4.94
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(cyclopropyloxymethyl)-4-[2-(difluoromethyl)-3-ethoxyphenyl]anilino]cyclobutane-1-carboxylic acid
CID 169292049
4-[3-(cyclopentyloxymethyl)-4-(3-ethoxy-4,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280825
4-[3-(cyclopentyloxymethyl)-4-(2,3,4,5-tetramethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280517
4-[3-(cyclopentyloxymethyl)-4-(3-methoxy-2,5-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280569
4-[3-(cyclopropyloxymethyl)-4-(3,5-dimethoxy-2,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170282645
1-[4-(3-cyclopropyloxy-2-fluoro-5-methylphenyl)-3-(cyclopropyloxymethyl)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 170280842
1-[3-(cyclopropyloxymethyl)-4-(2-fluoro-3,5-dimethoxy-4-methylphenyl)anilino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 170282883
1-[3-(cyclopentyloxymethyl)-4-(3,5-dimethoxy-4-methylphenyl)anilino]-4-(methoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 170282044
4-[3-(cyclopentyloxymethyl)-4-(3,4-dimethylphenyl)anilino]oxane-4-carboxylic acid
CID 170280512
4-[[4-(cyclopropyloxymethyl)-5-(3-ethoxy-2,4-dimethylphenyl)-2-pyridinyl]amino]oxane-4-carboxylic acid
CID 171646462
1-[3-(butoxymethyl)-4-(3-ethoxy-2-fluoro-5-methoxyphenyl)anilino]cyclobutane-1-carboxylic acid
CID 170285656
4-[3-(cyclopentyloxymethyl)-4-(5-cyclopropyl-2-fluoro-3-methoxyphenyl)anilino]oxane-4-carboxylic acid
CID 169292055

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid (CID 169291980) is 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid is CCOc1cncc(-c2ccc(NC3(C(=O)O)CCCC3)cc2COC2CC2)c1C.
What is the InChIKey of 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid?
The InChIKey is TVCHIRXGRPCFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-29-22-14-25-13-21(16(22)2)20-9-6-18(12-17(20)15-30-19-7-8-19)26-24(23(27)28)10-4-5-11-24/h6,9,12-14,19,26H,3-5,7-8,10-11,15H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid?
1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid has a molecular weight of 410.51 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropyloxymethyl)-4-(5-ethoxy-4-methyl-3-pyridinyl)anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 169291980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).