2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide

C17H23ClN2O2 — CID 138509734

IUPAC2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide
SMILESCCCCC(CCC)NC(=O)c1ccc2oc(CCl)nc2c1
InChIInChI=1S/C17H23ClN2O2/c1-3-5-7-13(6-4-2)19-17(21)12-8-9-15-14(10-12)20-16(11-18)22-15/h8-10,13H,3-7,11H2,1-2H3,(H,19,21)
InChIKeyVKYNNQZLRPWVGE-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.66
Rot. Bonds8

About 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide

2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide (PubChem CID 138509734) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide
PubChem CID138509734
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide
SMILESCCCCC(CCC)NC(=O)c1ccc2oc(CCl)nc2c1
InChIInChI=1S/C17H23ClN2O2/c1-3-5-7-13(6-4-2)19-17(21)12-8-9-15-14(10-12)20-16(11-18)22-15/h8-10,13H,3-7,11H2,1-2H3,(H,19,21)
InChIKeyVKYNNQZLRPWVGE-UHFFFAOYSA-N
XLogP4.66
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
2-butyl-N-[(2S)-2-hydroxybutyl]-1,3-benzoxazole-5-carboxamide
CID 42360414
N-octan-4-yl-4-sulfanylbenzamide
CID 114138154
5-amino-N-octan-4-yl-1-benzofuran-2-carboxamide
CID 106021592
N-octan-4-yl-1H-indole-6-carboxamide
CID 106025028
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
2-butyl-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 42241471
4-(ethylamino)-3-methyl-N-octan-4-ylbenzamide
CID 106027950
1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82285124
2-methyl-1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82294744
1-N,3-N,5-N-tri(heptan-4-yl)benzene-1,3,5-tricarboxamide
CID 70884493
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 28729704

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide (CID 138509734) is 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide is CCCCC(CCC)NC(=O)c1ccc2oc(CCl)nc2c1.
What is the InChIKey of 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide?
The InChIKey is VKYNNQZLRPWVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-3-5-7-13(6-4-2)19-17(21)12-8-9-15-14(10-12)20-16(11-18)22-15/h8-10,13H,3-7,11H2,1-2H3,(H,19,21).
What are the key properties of 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide?
2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide has a molecular weight of 322.84 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-octan-4-yl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 138509734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).