[1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid

C18H19ClN2O3 — CID 87486064

IUPAC[1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid
SMILESCc1ccc(-c2cc(OCC3(CNC(=O)O)CC3)cnc2Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12-2-4-13(5-3-12)15-8-14(9-20-16(15)19)24-11-18(6-7-18)10-21-17(22)23/h2-5,8-9,21H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyBYXPRFNMZSXIKA-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.14
Rot. Bonds6

About [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid

[1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid (PubChem CID 87486064) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid
PubChem CID87486064
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid
SMILESCc1ccc(-c2cc(OCC3(CNC(=O)O)CC3)cnc2Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12-2-4-13(5-3-12)15-8-14(9-20-16(15)19)24-11-18(6-7-18)10-21-17(22)23/h2-5,8-9,21H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyBYXPRFNMZSXIKA-UHFFFAOYSA-N
XLogP4.14
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid?
The IUPAC name of [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid (CID 87486064) is [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid.
What is the SMILES notation for [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid?
The canonical SMILES for [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid is Cc1ccc(-c2cc(OCC3(CNC(=O)O)CC3)cnc2Cl)cc1.
What is the InChIKey of [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid?
The InChIKey is BYXPRFNMZSXIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-2-4-13(5-3-12)15-8-14(9-20-16(15)19)24-11-18(6-7-18)10-21-17(22)23/h2-5,8-9,21H,6-7,10-11H2,1H3,(H,22,23).
What are the key properties of [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid?
[1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid has a molecular weight of 346.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-chloro-5-(4-methylphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methylcarbamic acid is sourced from PubChem (CID 87486064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).