N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide

C21H18N2O2 — CID 86900039

IUPACN-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide
SMILESC#CCOc1ccc(N(C)C(=O)c2cccc(-n3cccc3)c2)cc1
InChIInChI=1S/C21H18N2O2/c1-3-15-25-20-11-9-18(10-12-20)22(2)21(24)17-7-6-8-19(16-17)23-13-4-5-14-23/h1,4-14,16H,15H2,2H3
InChIKeyRXEFNSXZCCYEFK-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.77
Rot. Bonds5

About N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide

N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide (PubChem CID 86900039) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide
PubChem CID86900039
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC NameN-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide
SMILESC#CCOc1ccc(N(C)C(=O)c2cccc(-n3cccc3)c2)cc1
InChIInChI=1S/C21H18N2O2/c1-3-15-25-20-11-9-18(10-12-20)22(2)21(24)17-7-6-8-19(16-17)23-13-4-5-14-23/h1,4-14,16H,15H2,2H3
InChIKeyRXEFNSXZCCYEFK-UHFFFAOYSA-N
XLogP3.77
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide
CID 86954216
N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 84593484
4-ethoxy-N,3-dimethyl-N-(4-prop-2-ynoxyphenyl)benzamide
CID 86938319
N-(4-ethoxyphenyl)-N-methyl-4-pyrrol-1-ylpyridine-2-carboxamide
CID 166207114
3-bromo-N-methyl-N-(4-prop-2-ynoxyphenyl)pyridine-2-carboxamide
CID 100624954
2-amino-N-methyl-6-nitro-N-(4-prop-2-ynoxyphenyl)benzamide
CID 91660232
1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 86900019
1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
CID 86939389
N-(3-amino-3-oxopropyl)-N-methyl-3-pyrrol-1-ylbenzamide
CID 146087449
N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
CID 84587409
N-methyl-2-phenyl-N-(4-prop-2-ynoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 86900012
N-[4-[2-[2-[2-[4-[benzoyl(methyl)amino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-methylbenzamide
CID 59720906

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide?
The IUPAC name of N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide (CID 86900039) is N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide?
The canonical SMILES for N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide is C#CCOc1ccc(N(C)C(=O)c2cccc(-n3cccc3)c2)cc1.
What is the InChIKey of N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide?
The InChIKey is RXEFNSXZCCYEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-3-15-25-20-11-9-18(10-12-20)22(2)21(24)17-7-6-8-19(16-17)23-13-4-5-14-23/h1,4-14,16H,15H2,2H3.
What are the key properties of N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide?
N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide has a molecular weight of 330.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide is sourced from PubChem (CID 86900039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).