3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide

C16H18ClNO3 — CID 81290757

IUPAC3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
SMILESCOCCN(C(=O)c1ccc(C#CCO)c(Cl)c1)C1CC1
InChIInChI=1S/C16H18ClNO3/c1-21-10-8-18(14-6-7-14)16(20)13-5-4-12(3-2-9-19)15(17)11-13/h4-5,11,14,19H,6-10H2,1H3
InChIKeyKJBTVBXIYXLGDD-UHFFFAOYSA-N
MW307.78 g/mol
LogP1.93
Rot. Bonds5

About 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide

3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide (PubChem CID 81290757) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
PubChem CID81290757
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
SMILESCOCCN(C(=O)c1ccc(C#CCO)c(Cl)c1)C1CC1
InChIInChI=1S/C16H18ClNO3/c1-21-10-8-18(14-6-7-14)16(20)13-5-4-12(3-2-9-19)15(17)11-13/h4-5,11,14,19H,6-10H2,1H3
InChIKeyKJBTVBXIYXLGDD-UHFFFAOYSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82938027
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzamide
CID 81293128
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 81291757
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81290449
3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide
CID 81295387
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860
2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid
CID 166289589
4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide
CID 60812227
3-chloro-N-cyclopentyl-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 81290465
3-chloro-N-(2,2-dimethylcyclopropyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81295895
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzamide
CID 114550639
2-amino-5-chloro-N-cyclopropyl-N-(2-methoxyethyl)benzamide
CID 61110797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide (CID 81290757) is 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide is COCCN(C(=O)c1ccc(C#CCO)c(Cl)c1)C1CC1.
What is the InChIKey of 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide?
The InChIKey is KJBTVBXIYXLGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-21-10-8-18(14-6-7-14)16(20)13-5-4-12(3-2-9-19)15(17)11-13/h4-5,11,14,19H,6-10H2,1H3.
What are the key properties of 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide?
3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide has a molecular weight of 307.78 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 81290757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).