1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid

C26H33N3O3 — CID 11719046

IUPAC1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
SMILESCCN(C)[C@H](C)C(c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
InChIInChI=1S/C26H33N3O3/c1-4-28(3)19(2)24(29-14-13-27-18-29)22-8-7-21-16-23(10-9-20(21)15-22)32-17-26(25(30)31)11-5-6-12-26/h7-10,13-16,18-19,24H,4-6,11-12,17H2,1-3H3,(H,30,31)/t19-,24?/m1/s1
InChIKeyIVTCSKRCJOCTBF-PHSANKKPSA-N
MW435.57 g/mol
LogP4.99
Rot. Bonds9

About 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid

1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 11719046) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
PubChem CID11719046
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
SMILESCCN(C)[C@H](C)C(c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
InChIInChI=1S/C26H33N3O3/c1-4-28(3)19(2)24(29-14-13-27-18-29)22-8-7-21-16-23(10-9-20(21)15-22)32-17-26(25(30)31)11-5-6-12-26/h7-10,13-16,18-19,24H,4-6,11-12,17H2,1-3H3,(H,30,31)/t19-,24?/m1/s1
InChIKeyIVTCSKRCJOCTBF-PHSANKKPSA-N
XLogP4.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[6-[1-imidazol-1-yl-2-(2-methylpropylamino)propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
CID 67013863
methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxypropanoate
CID 11639524
1-[hydroxy-[6-[1-imidazol-1-yl-2-[methyl(propan-2-yl)amino]propyl]naphthalen-2-yl]methyl]cyclopentane-1-carboxylic acid
CID 151011648
2-[4-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]phenyl]acetic acid
CID 11154980
3-[[6-[2-(dimethylamino)-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 11235737
methyl 3-[6-[2-[cyclohexyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
CID 11684373
methyl 3-[6-[2-(dimethylamino)-1-imidazol-1-ylbutyl]naphthalen-2-yl]oxy-2,2-dimethylpropanoate
CID 11502732
1-[(4-methoxyphenoxy)methyl]cyclopentane-1-carboxylic acid
CID 82131438
1-[[6-[3-[2-(dimethylamino)imidazol-1-yl]propyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid
CID 90220478
1-[[6-[2-ethyl-1-(1,2,4-triazol-4-yl)butyl]-1,3-benzothiazol-2-yl]oxymethyl]cycloheptane-1-carboxylic acid
CID 118873926
1-[(4-chlorophenoxy)methyl]cyclopentane-1-carboxylic acid
CID 82132012
1-[(4-chlorophenoxy)methyl]cyclohexane-1-carboxylic acid
CID 82134215

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid (CID 11719046) is 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid is CCN(C)[C@H](C)C(c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1.
What is the InChIKey of 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?
The InChIKey is IVTCSKRCJOCTBF-PHSANKKPSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-4-28(3)19(2)24(29-14-13-27-18-29)22-8-7-21-16-23(10-9-20(21)15-22)32-17-26(25(30)31)11-5-6-12-26/h7-10,13-16,18-19,24H,4-6,11-12,17H2,1-3H3,(H,30,31)/t19-,24?/m1/s1.
What are the key properties of 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid?
1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 435.57 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(1R,2R)-2-[ethyl(methyl)amino]-1-imidazol-1-ylpropyl]naphthalen-2-yl]oxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11719046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).