1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide

C20H24ClN3O2 — CID 91093422

IUPAC1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide
SMILESCc1c(Cl)cccc1Oc1cccnc1C1(C(=O)NN)CCCCCC1
InChIInChI=1S/C20H24ClN3O2/c1-14-15(21)8-6-9-16(14)26-17-10-7-13-23-18(17)20(19(25)24-22)11-4-2-3-5-12-20/h6-10,13H,2-5,11-12,22H2,1H3,(H,24,25)
InChIKeyZVTYQUTWJCTELU-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.42
Rot. Bonds4

About 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide

1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide (PubChem CID 91093422) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide.

Molecular Properties

Compound Name1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide
PubChem CID91093422
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide
SMILESCc1c(Cl)cccc1Oc1cccnc1C1(C(=O)NN)CCCCCC1
InChIInChI=1S/C20H24ClN3O2/c1-14-15(21)8-6-9-16(14)26-17-10-7-13-23-18(17)20(19(25)24-22)11-4-2-3-5-12-20/h6-10,13H,2-5,11-12,22H2,1H3,(H,24,25)
InChIKeyZVTYQUTWJCTELU-UHFFFAOYSA-N
XLogP4.42
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide?
The IUPAC name of 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide (CID 91093422) is 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide.
What is the SMILES notation for 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide?
The canonical SMILES for 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide is Cc1c(Cl)cccc1Oc1cccnc1C1(C(=O)NN)CCCCCC1.
What is the InChIKey of 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide?
The InChIKey is ZVTYQUTWJCTELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-14-15(21)8-6-9-16(14)26-17-10-7-13-23-18(17)20(19(25)24-22)11-4-2-3-5-12-20/h6-10,13H,2-5,11-12,22H2,1H3,(H,24,25).
What are the key properties of 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide?
1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide has a molecular weight of 373.88 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-2-methylphenoxy)-2-pyridinyl]cycloheptane-1-carbohydrazide is sourced from PubChem (CID 91093422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).