2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid

C21H28N2O3 — CID 47000517

IUPAC2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid
SMILESCOc1ccc(C)cc1C(C(=O)O)N(C)Cc1ccc(CN(C)C)cc1
InChIInChI=1S/C21H28N2O3/c1-15-6-11-19(26-5)18(12-15)20(21(24)25)23(4)14-17-9-7-16(8-10-17)13-22(2)3/h6-12,20H,13-14H2,1-5H3,(H,24,25)
InChIKeyRRHBEAFYABCTQB-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.32
Rot. Bonds8

About 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid

2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid (PubChem CID 47000517) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid
PubChem CID47000517
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid
SMILESCOc1ccc(C)cc1C(C(=O)O)N(C)Cc1ccc(CN(C)C)cc1
InChIInChI=1S/C21H28N2O3/c1-15-6-11-19(26-5)18(12-15)20(21(24)25)23(4)14-17-9-7-16(8-10-17)13-22(2)3/h6-12,20H,13-14H2,1-5H3,(H,24,25)
InChIKeyRRHBEAFYABCTQB-UHFFFAOYSA-N
XLogP3.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-5-methylphenyl)-2-[methyl(2-phenylethyl)amino]acetic acid
CID 50973820
(2R)-2-(2,5-dimethylphenyl)-2-[2-methoxyethyl(methyl)amino]acetic acid
CID 97190981
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 72895273
(2S)-2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
CID 97199953
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 31449562
2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid
CID 42954019
2-[(6-methoxy-3-pyridinyl)methyl-methylamino]-2-(2-methylphenyl)acetic acid
CID 167971767
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid
CID 116959674
3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366778
2-[benzyl(methyl)amino]-2-(2-fluorophenyl)acetic acid
CID 84751337

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid (CID 47000517) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid is COc1ccc(C)cc1C(C(=O)O)N(C)Cc1ccc(CN(C)C)cc1.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid?
The InChIKey is RRHBEAFYABCTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15-6-11-19(26-5)18(12-15)20(21(24)25)23(4)14-17-9-7-16(8-10-17)13-22(2)3/h6-12,20H,13-14H2,1-5H3,(H,24,25).
What are the key properties of 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid?
2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid has a molecular weight of 356.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]phenyl]methyl-methylamino]-2-(2-methoxy-5-methylphenyl)acetic acid is sourced from PubChem (CID 47000517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).