4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide

C12H16ClN3O2 — CID 84595497

IUPAC4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNc2ccncc2Cl)CCOCC1
InChIInChI=1S/C12H16ClN3O2/c13-9-7-15-4-1-10(9)16-8-12(11(14)17)2-5-18-6-3-12/h1,4,7H,2-3,5-6,8H2,(H2,14,17)(H,15,16)
InChIKeyLPCAVULCGRJYNX-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.43
Rot. Bonds4

About 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide

4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide (PubChem CID 84595497) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide
PubChem CID84595497
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNc2ccncc2Cl)CCOCC1
InChIInChI=1S/C12H16ClN3O2/c13-9-7-15-4-1-10(9)16-8-12(11(14)17)2-5-18-6-3-12/h1,4,7H,2-3,5-6,8H2,(H2,14,17)(H,15,16)
InChIKeyLPCAVULCGRJYNX-UHFFFAOYSA-N
XLogP1.43
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide (CID 84595497) is 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide is NC(=O)C1(CNc2ccncc2Cl)CCOCC1.
What is the InChIKey of 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide?
The InChIKey is LPCAVULCGRJYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-9-7-15-4-1-10(9)16-8-12(11(14)17)2-5-18-6-3-12/h1,4,7H,2-3,5-6,8H2,(H2,14,17)(H,15,16).
What are the key properties of 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide?
4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide has a molecular weight of 269.73 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-pyridinyl)amino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 84595497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).