2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid

C18H25ClN2O4 — CID 129003108

IUPAC2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C18H25ClN2O4/c1-12-10-14(19)4-5-16(12)25-13(2)18(24)21-8-6-15(7-9-21)20(3)11-17(22)23/h4-5,10,13,15H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyMCKHMKBVAMRBQU-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.42
Rot. Bonds6

About 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid

2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid (PubChem CID 129003108) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
PubChem CID129003108
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
SMILESCc1cc(Cl)ccc1OC(C)C(=O)N1CCC(N(C)CC(=O)O)CC1
InChIInChI=1S/C18H25ClN2O4/c1-12-10-14(19)4-5-16(12)25-13(2)18(24)21-8-6-15(7-9-21)20(3)11-17(22)23/h4-5,10,13,15H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyMCKHMKBVAMRBQU-UHFFFAOYSA-N
XLogP2.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391831
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55340400
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 124611655
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 119485433
2-[[1-[2-(2-bromophenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 128998127
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 43390775
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
2-[methyl-[(4R)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399215
2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399213

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid (CID 129003108) is 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid is Cc1cc(Cl)ccc1OC(C)C(=O)N1CCC(N(C)CC(=O)O)CC1.
What is the InChIKey of 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid?
The InChIKey is MCKHMKBVAMRBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-12-10-14(19)4-5-16(12)25-13(2)18(24)21-8-6-15(7-9-21)20(3)11-17(22)23/h4-5,10,13,15H,6-9,11H2,1-3H3,(H,22,23).
What are the key properties of 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid?
2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid has a molecular weight of 368.86 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 129003108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).