2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide

C13H16ClN3O2 — CID 100786845

IUPAC2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2nc(Cl)oc2c1
InChIInChI=1S/C13H16ClN3O2/c1-17(2)7-3-6-15-12(18)9-4-5-10-11(8-9)19-13(14)16-10/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)
InChIKeyPXAHGTHJIFGPAF-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.16
Rot. Bonds5

About 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide

2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 100786845) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide
PubChem CID100786845
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2nc(Cl)oc2c1
InChIInChI=1S/C13H16ClN3O2/c1-17(2)7-3-6-15-12(18)9-4-5-10-11(8-9)19-13(14)16-10/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)
InChIKeyPXAHGTHJIFGPAF-UHFFFAOYSA-N
XLogP2.16
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4062520
2-chloro-N-[(2R)-4-hydroxybutan-2-yl]-1,3-benzoxazole-6-carboxamide
CID 100786984
2-benzyl-N-[3-[benzyl(methyl)amino]propyl]-1,3-benzoxazole-6-carboxamide
CID 53089354
2-chloro-N-(2-methoxyethyl)-1,3-benzoxazole-5-carboxamide
CID 100786779
4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 3978888
2-chloro-N-[3-(dimethylamino)propyl]-6-methoxypyridine-4-carboxamide
CID 84580910
N-[3-(dimethylamino)propyl]isoquinoline-6-carboxamide
CID 110485149
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
4-tert-butyl-N-[3-(dimethylamino)propyl]benzamide
CID 4156706
N-[3-(dimethylamino)propyl]-1-methylbenzimidazole-5-carboxamide
CID 110692569
2-chloro-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-5-carboxamide
CID 100786873

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide (CID 100786845) is 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide is CN(C)CCCNC(=O)c1ccc2nc(Cl)oc2c1.
What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is PXAHGTHJIFGPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-17(2)7-3-6-15-12(18)9-4-5-10-11(8-9)19-13(14)16-10/h4-5,8H,3,6-7H2,1-2H3,(H,15,18).
What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide?
2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 281.74 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(dimethylamino)propyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 100786845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).