2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid

C19H30N2O4 — CID 122082914

IUPAC2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1cc(C)cc(OCCCN2CCOC(CN(C)CC(=O)O)C2)c1
InChIInChI=1S/C19H30N2O4/c1-15-9-16(2)11-17(10-15)24-7-4-5-21-6-8-25-18(13-21)12-20(3)14-19(22)23/h9-11,18H,4-8,12-14H2,1-3H3,(H,22,23)
InChIKeyDHBVLKMDGPFXPK-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.79
Rot. Bonds9

About 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 122082914) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID122082914
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1cc(C)cc(OCCCN2CCOC(CN(C)CC(=O)O)C2)c1
InChIInChI=1S/C19H30N2O4/c1-15-9-16(2)11-17(10-15)24-7-4-5-21-6-8-25-18(13-21)12-20(3)14-19(22)23/h9-11,18H,4-8,12-14H2,1-3H3,(H,22,23)
InChIKeyDHBVLKMDGPFXPK-UHFFFAOYSA-N
XLogP1.79
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-(2,6-dichlorophenyl)propyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043689
2-[[4-(3,3-dimethylbutyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043734
2-[methyl-[[(2R)-4-(4-phenoxybutanoyl)morpholin-2-yl]methyl]amino]acetic acid
CID 129473594
2-[[4-[(4-methoxy-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043633
2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043553
2-[methyl-[[(2S)-4-[(8-methylquinolin-6-yl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 164639926
2-[[4-[(3-bromophenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043743
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
CID 93048534
2-[[4-[[3-(cyclohexylmethoxy)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043592
2-[[4-[[4-(4-chlorophenyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043659
2-[methyl-[[4-[(4-methylcyclohexyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043779
2-[methyl-[[4-(3-methyl-2-phenylbutyl)morpholin-2-yl]methyl]amino]acetic acid
CID 122043673

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid (CID 122082914) is 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid is Cc1cc(C)cc(OCCCN2CCOC(CN(C)CC(=O)O)C2)c1.
What is the InChIKey of 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is DHBVLKMDGPFXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-15-9-16(2)11-17(10-15)24-7-4-5-21-6-8-25-18(13-21)12-20(3)14-19(22)23/h9-11,18H,4-8,12-14H2,1-3H3,(H,22,23).
What are the key properties of 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 350.46 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3,5-dimethylphenoxy)propyl]morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 122082914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).