2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid

C20H22Cl2N4O3 — CID 143978054

IUPAC2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid
SMILESCN(c1ncccc1N(C=O)CC(=O)O)C1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H22Cl2N4O3/c1-24(20-18(3-2-6-23-20)26(13-27)12-19(28)29)16-4-7-25(8-5-16)17-10-14(21)9-15(22)11-17/h2-3,6,9-11,13,16H,4-5,7-8,12H2,1H3,(H,28,29)
InChIKeyBGKMYODBBHXINU-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.54
Rot. Bonds7

About 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid

2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid (PubChem CID 143978054) has the molecular formula C20H22Cl2N4O3 and a molecular weight of 437.33 g/mol. Its IUPAC name is 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid
PubChem CID143978054
Molecular FormulaC20H22Cl2N4O3
Molecular Weight437.33 g/mol
Exact Mass436.11
IUPAC Name2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid
SMILESCN(c1ncccc1N(C=O)CC(=O)O)C1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H22Cl2N4O3/c1-24(20-18(3-2-6-23-20)26(13-27)12-19(28)29)16-4-7-25(8-5-16)17-10-14(21)9-15(22)11-17/h2-3,6,9-11,13,16H,4-5,7-8,12H2,1H3,(H,28,29)
InChIKeyBGKMYODBBHXINU-UHFFFAOYSA-N
XLogP3.54
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid?
The IUPAC name of 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid (CID 143978054) is 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid is CN(c1ncccc1N(C=O)CC(=O)O)C1CCN(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid?
The InChIKey is BGKMYODBBHXINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3/c1-24(20-18(3-2-6-23-20)26(13-27)12-19(28)29)16-4-7-25(8-5-16)17-10-14(21)9-15(22)11-17/h2-3,6,9-11,13,16H,4-5,7-8,12H2,1H3,(H,28,29).
What are the key properties of 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid?
2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid has a molecular weight of 437.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(3,5-dichlorophenyl)piperidin-4-yl]-methylamino]-3-pyridinyl]-formylamino]acetic acid is sourced from PubChem (CID 143978054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).