4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid

C19H25N3O3 — CID 97122082

IUPAC4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCOCCn1ccnc1[C@H]1CCCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H25N3O3/c1-25-12-11-22-10-8-20-18(22)17-3-2-9-21(14-17)13-15-4-6-16(7-5-15)19(23)24/h4-8,10,17H,2-3,9,11-14H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyNLECDJKRVLHIPW-KRWDZBQOSA-N
MW343.43 g/mol
LogP2.61
Rot. Bonds7

About 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid

4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 97122082) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID97122082
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCOCCn1ccnc1[C@H]1CCCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C19H25N3O3/c1-25-12-11-22-10-8-20-18(22)17-3-2-9-21(14-17)13-15-4-6-16(7-5-15)19(23)24/h4-8,10,17H,2-3,9,11-14H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyNLECDJKRVLHIPW-KRWDZBQOSA-N
XLogP2.61
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 97278548
1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 97131606
[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 72858370
(4-chloro-2-methylphenyl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97268879
3-(1-ethylimidazol-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 70722751
4-[[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methyl]benzamide
CID 97198380
2-[[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]-6-methylimidazo[1,2-a]pyridine
CID 97131224
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97271823
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97280731
[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 72863488
(3S)-3-(1-butylimidazol-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperidine
CID 97188481
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid (CID 97122082) is 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid is COCCn1ccnc1[C@H]1CCCN(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is NLECDJKRVLHIPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-25-12-11-22-10-8-20-18(22)17-3-2-9-21(14-17)13-15-4-6-16(7-5-15)19(23)24/h4-8,10,17H,2-3,9,11-14H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid?
4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 343.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 97122082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).