3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide

C18H15ClN2O3 — CID 146450953

IUPAC3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide
SMILESC#CCOc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1
InChIInChI=1S/C18H15ClN2O3/c1-2-9-24-16-8-4-7-15(11-16)21-18(23)13-5-3-6-14(10-13)20-17(22)12-19/h1,3-8,10-11H,9,12H2,(H,20,22)(H,21,23)
InChIKeyIKRFYUHWTVWQEK-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.13
Rot. Bonds6

About 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide

3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide (PubChem CID 146450953) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide
PubChem CID146450953
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide
SMILESC#CCOc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1
InChIInChI=1S/C18H15ClN2O3/c1-2-9-24-16-8-4-7-15(11-16)21-18(23)13-5-3-6-14(10-13)20-17(22)12-19/h1,3-8,10-11H,9,12H2,(H,20,22)(H,21,23)
InChIKeyIKRFYUHWTVWQEK-UHFFFAOYSA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
3-[(2-chloroacetyl)amino]-N-(2-chlorophenyl)benzamide
CID 164603585
N-(2-hydroxyethyl)-3-prop-2-ynoxybenzamide
CID 154752881
3-amino-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43708780
4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43699575
2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
2-[3-[(3-chlorobenzoyl)amino]phenoxy]acetic acid
CID 61058711
3-(benzenesulfonamido)-N-[3-(cyanomethoxy)phenyl]benzamide
CID 55973067
4-bromo-3-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 80973651
3-(cyclopropanecarbonylamino)-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 55879231
3-ethoxy-N-(3-propoxyphenyl)benzamide
CID 17096771

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide?
The IUPAC name of 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide (CID 146450953) is 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide?
The canonical SMILES for 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide is C#CCOc1cccc(NC(=O)c2cccc(NC(=O)CCl)c2)c1.
What is the InChIKey of 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide?
The InChIKey is IKRFYUHWTVWQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-2-9-24-16-8-4-7-15(11-16)21-18(23)13-5-3-6-14(10-13)20-17(22)12-19/h1,3-8,10-11H,9,12H2,(H,20,22)(H,21,23).
What are the key properties of 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide?
3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide has a molecular weight of 342.78 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide is sourced from PubChem (CID 146450953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).