acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid

C24H30N2O6 — CID 154909912

IUPACacetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
SMILESCC(=O)O.CCN1CCCC1CNC(=O)c1cccc(-c2ccc(C(=O)O)cc2OC)c1
InChIInChI=1S/C22H26N2O4.C2H4O2/c1-3-24-11-5-8-18(24)14-23-21(25)16-7-4-6-15(12-16)19-10-9-17(22(26)27)13-20(19)28-2;1-2(3)4/h4,6-7,9-10,12-13,18H,3,5,8,11,14H2,1-2H3,(H,23,25)(H,26,27);1H3,(H,3,4)
InChIKeyUDZNBCINJKLKGM-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.37
Rot. Bonds7

About acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid

acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid (PubChem CID 154909912) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Nameacetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
PubChem CID154909912
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Nameacetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
SMILESCC(=O)O.CCN1CCCC1CNC(=O)c1cccc(-c2ccc(C(=O)O)cc2OC)c1
InChIInChI=1S/C22H26N2O4.C2H4O2/c1-3-24-11-5-8-18(24)14-23-21(25)16-7-4-6-15(12-16)19-10-9-17(22(26)27)13-20(19)28-2;1-2(3)4/h4,6-7,9-10,12-13,18H,3,5,8,11,14H2,1-2H3,(H,23,25)(H,26,27);1H3,(H,3,4)
InChIKeyUDZNBCINJKLKGM-UHFFFAOYSA-N
XLogP3.37
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
CID 131917228
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)benzamide
CID 126428928
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide
CID 16781423
3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid
CID 67564929
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-iodobenzamide
CID 8839724
N-[(1-ethylpyrrolidin-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 43403017
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 118878972
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-3-(4-methylsulfanylphenyl)benzamide
CID 125155907
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 94017091
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid?
The IUPAC name of acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid (CID 154909912) is acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid.
What is the SMILES notation for acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid?
The canonical SMILES for acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid is CC(=O)O.CCN1CCCC1CNC(=O)c1cccc(-c2ccc(C(=O)O)cc2OC)c1.
What is the InChIKey of acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid?
The InChIKey is UDZNBCINJKLKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4.C2H4O2/c1-3-24-11-5-8-18(24)14-23-21(25)16-7-4-6-15(12-16)19-10-9-17(22(26)27)13-20(19)28-2;1-2(3)4/h4,6-7,9-10,12-13,18H,3,5,8,11,14H2,1-2H3,(H,23,25)(H,26,27);1H3,(H,3,4).
What are the key properties of acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid?
acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid has a molecular weight of 442.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid is sourced from PubChem (CID 154909912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).