5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide

C18H22ClN3O2 — CID 59729973

IUPAC5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide
SMILESCC(C)CCNCc1ccc(Oc2ccc(C(N)=O)nc2)c(Cl)c1
InChIInChI=1S/C18H22ClN3O2/c1-12(2)7-8-21-10-13-3-6-17(15(19)9-13)24-14-4-5-16(18(20)23)22-11-14/h3-6,9,11-12,21H,7-8,10H2,1-2H3,(H2,20,23)
InChIKeyGPNBQWZHJGTFHQ-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.76
Rot. Bonds8

About 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide

5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide (PubChem CID 59729973) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide
PubChem CID59729973
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide
SMILESCC(C)CCNCc1ccc(Oc2ccc(C(N)=O)nc2)c(Cl)c1
InChIInChI=1S/C18H22ClN3O2/c1-12(2)7-8-21-10-13-3-6-17(15(19)9-13)24-14-4-5-16(18(20)23)22-11-14/h3-6,9,11-12,21H,7-8,10H2,1-2H3,(H2,20,23)
InChIKeyGPNBQWZHJGTFHQ-UHFFFAOYSA-N
XLogP3.76
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide?
The IUPAC name of 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide (CID 59729973) is 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide is CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)nc2)c(Cl)c1.
What is the InChIKey of 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide?
The InChIKey is GPNBQWZHJGTFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12(2)7-8-21-10-13-3-6-17(15(19)9-13)24-14-4-5-16(18(20)23)22-11-14/h3-6,9,11-12,21H,7-8,10H2,1-2H3,(H2,20,23).
What are the key properties of 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide?
5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 59729973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).