[2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid

C18H20ClN3O3 — CID 151766252

IUPAC[2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid
SMILESCC(=NOC(C)c1cccc(C)n1)c1ccc(Cl)c(CNC(=O)O)c1
InChIInChI=1S/C18H20ClN3O3/c1-11-5-4-6-17(21-11)13(3)25-22-12(2)14-7-8-16(19)15(9-14)10-20-18(23)24/h4-9,13,20H,10H2,1-3H3,(H,23,24)
InChIKeyRRQHGOQTMXEQPR-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.31
Rot. Bonds6

About [2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid

[2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid (PubChem CID 151766252) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is [2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid
PubChem CID151766252
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name[2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid
SMILESCC(=NOC(C)c1cccc(C)n1)c1ccc(Cl)c(CNC(=O)O)c1
InChIInChI=1S/C18H20ClN3O3/c1-11-5-4-6-17(21-11)13(3)25-22-12(2)14-7-8-16(19)15(9-14)10-20-18(23)24/h4-9,13,20H,10H2,1-3H3,(H,23,24)
InChIKeyRRQHGOQTMXEQPR-UHFFFAOYSA-N
XLogP4.31
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid?
The IUPAC name of [2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid (CID 151766252) is [2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid?
The canonical SMILES for [2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid is CC(=NOC(C)c1cccc(C)n1)c1ccc(Cl)c(CNC(=O)O)c1.
What is the InChIKey of [2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid?
The InChIKey is RRQHGOQTMXEQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11-5-4-6-17(21-11)13(3)25-22-12(2)14-7-8-16(19)15(9-14)10-20-18(23)24/h4-9,13,20H,10H2,1-3H3,(H,23,24).
What are the key properties of [2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid?
[2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid has a molecular weight of 361.83 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[C-methyl-N-[1-(6-methyl-2-pyridinyl)ethoxy]carbonimidoyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 151766252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).