3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide

C15H18ClNO3 — CID 81295387

IUPAC3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-11(2)17(7-9-19)15(20)13-6-5-12(4-3-8-18)14(16)10-13/h5-6,10-11,18-19H,7-9H2,1-2H3
InChIKeyMEXMTQBBSSGBAP-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.53
Rot. Bonds4

About 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide

3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide (PubChem CID 81295387) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide
PubChem CID81295387
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-11(2)17(7-9-19)15(20)13-6-5-12(4-3-8-18)14(16)10-13/h5-6,10-11,18-19H,7-9H2,1-2H3
InChIKeyMEXMTQBBSSGBAP-UHFFFAOYSA-N
XLogP1.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.53
H-Bond Donors ≤ 52
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-(2-hydroxyethyl)-N-propylbenzamide
CID 81290098
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81294905
3-chloro-N-cyclopropyl-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
CID 81290757
N-benzyl-4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzamide
CID 113396883
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 81291757
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
3-hydroxy-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzamide
CID 43573118
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzamide
CID 55185882
3-chloro-4-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)benzamide
CID 81291077
3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide
CID 81459809

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide (CID 81295387) is 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide is CC(C)N(CCO)C(=O)c1ccc(C#CCO)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide?
The InChIKey is MEXMTQBBSSGBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-11(2)17(7-9-19)15(20)13-6-5-12(4-3-8-18)14(16)10-13/h5-6,10-11,18-19H,7-9H2,1-2H3.
What are the key properties of 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide?
3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide has a molecular weight of 295.77 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 81295387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).