2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid

C15H20ClNO4 — CID 119193563

IUPAC2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCCCCOCC(=O)N(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-2-3-8-21-11-14(18)17(10-15(19)20)9-12-4-6-13(16)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyDTSHNKMULZQOMS-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.57
Rot. Bonds9

About 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid

2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid (PubChem CID 119193563) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid
PubChem CID119193563
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid
SMILESCCCCOCC(=O)N(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-2-3-8-21-11-14(18)17(10-15(19)20)9-12-4-6-13(16)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyDTSHNKMULZQOMS-UHFFFAOYSA-N
XLogP2.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl-(4-prop-2-enoxybutanoyl)amino]acetic acid
CID 119193619
2-[benzyl-[2-(2-phenylethoxy)acetyl]amino]acetic acid
CID 119196933
2-[[2-(2-methoxyethoxy)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197080
2-[(2-butoxyacetyl)-(2-methoxyethyl)amino]acetic acid
CID 119189224
2-[benzyl(4-ethoxybutanoyl)amino]acetic acid
CID 119196973
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
2-[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethoxy]acetic acid
CID 54941021
2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487
2-[4-(4-chlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205856
2-[(4-chlorophenyl)methyl-[3-(3-methoxyphenyl)propanoyl]amino]acetic acid
CID 119193500
2-[(3,5-dimethoxyphenyl)methyl-(2-ethoxyacetyl)amino]acetic acid
CID 119197506

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid (CID 119193563) is 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid is CCCCOCC(=O)N(CC(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid?
The InChIKey is DTSHNKMULZQOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-2-3-8-21-11-14(18)17(10-15(19)20)9-12-4-6-13(16)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid?
2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 313.78 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 119193563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).