2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide

C17H16ClN3O3 — CID 169367271

IUPAC2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
SMILESCOc1ccc(-c2nc3cc(/N=C(/N)CCl)ccc3o2)cc1OC
InChIInChI=1S/C17H16ClN3O3/c1-22-14-5-3-10(7-15(14)23-2)17-21-12-8-11(20-16(19)9-18)4-6-13(12)24-17/h3-8H,9H2,1-2H3,(H2,19,20)
InChIKeyOGOMODZDGVYHNM-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.74
Rot. Bonds5

About 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide

2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide (PubChem CID 169367271) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
PubChem CID169367271
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
SMILESCOc1ccc(-c2nc3cc(/N=C(/N)CCl)ccc3o2)cc1OC
InChIInChI=1S/C17H16ClN3O3/c1-22-14-5-3-10(7-15(14)23-2)17-21-12-8-11(20-16(19)9-18)4-6-13(12)24-17/h3-8H,9H2,1-2H3,(H2,19,20)
InChIKeyOGOMODZDGVYHNM-UHFFFAOYSA-N
XLogP3.74
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine
CID 168603578
2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 169366935
2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide
CID 169367890
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4091834
N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 68546888
[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]methanol
CID 82357784
[2-(3-amino-4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanol
CID 83970982
3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168596344
N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide
CID 142250608
2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168543199

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide (CID 169367271) is 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide is COc1ccc(-c2nc3cc(/N=C(/N)CCl)ccc3o2)cc1OC.
What is the InChIKey of 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The InChIKey is OGOMODZDGVYHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-22-14-5-3-10(7-15(14)23-2)17-21-12-8-11(20-16(19)9-18)4-6-13(12)24-17/h3-8H,9H2,1-2H3,(H2,19,20).
What are the key properties of 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide has a molecular weight of 345.79 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide is sourced from PubChem (CID 169367271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).