2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid

C23H32N6O2 — CID 145227427

IUPAC2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(C(=NN)NN)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C23H32N6O2/c1-14-18(13-19(30)31)21(29-11-9-23(3,4)10-12-29)20(15(2)26-14)16-5-7-17(8-6-16)22(27-24)28-25/h5-8H,9-13,24-25H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyYCSXLKHDKCYBPA-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.70
Rot. Bonds5

About 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid

2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 145227427) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
PubChem CID145227427
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(C(=NN)NN)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C23H32N6O2/c1-14-18(13-19(30)31)21(29-11-9-23(3,4)10-12-29)20(15(2)26-14)16-5-7-17(8-6-16)22(27-24)28-25/h5-8H,9-13,24-25H2,1-4H3,(H,27,28)(H,30,31)
InChIKeyYCSXLKHDKCYBPA-UHFFFAOYSA-N
XLogP2.70
TPSA129.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid (CID 145227427) is 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc(C(=NN)NN)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?
The InChIKey is YCSXLKHDKCYBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-14-18(13-19(30)31)21(29-11-9-23(3,4)10-12-29)20(15(2)26-14)16-5-7-17(8-6-16)22(27-24)28-25/h5-8H,9-13,24-25H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid?
2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 424.55 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 145227427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).