1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide

C15H17N2O5P-2 — CID 7689761

IUPAC1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide
SMILESCCOc1ccc(-n2c(C)cc(C(=O)NP(=O)([O-])[O-])c2C)cc1
InChIInChI=1S/C15H19N2O5P/c1-4-22-13-7-5-12(6-8-13)17-10(2)9-14(11(17)3)15(18)16-23(19,20)21/h5-9H,4H2,1-3H3,(H3,16,18,19,20,21)/p-2
InChIKeySMCYFPPKNKRWJV-UHFFFAOYSA-L
MW336.28 g/mol
LogP1.05
Rot. Bonds5

About 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide

1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide (PubChem CID 7689761) has the molecular formula C15H17N2O5P-2 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide
PubChem CID7689761
Molecular FormulaC15H17N2O5P-2
Molecular Weight336.28 g/mol
Exact Mass336.09
IUPAC Name1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide
SMILESCCOc1ccc(-n2c(C)cc(C(=O)NP(=O)([O-])[O-])c2C)cc1
InChIInChI=1S/C15H19N2O5P/c1-4-22-13-7-5-12(6-8-13)17-10(2)9-14(11(17)3)15(18)16-23(19,20)21/h5-9H,4H2,1-3H3,(H3,16,18,19,20,21)/p-2
InChIKeySMCYFPPKNKRWJV-UHFFFAOYSA-L
XLogP1.05
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 7940958
N-(2,5-diethoxyphenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 34741571
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7263130
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N'-(2-ethoxybenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 27683540
2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]acetic acid
CID 119171465
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820285
[2-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 7890141
[[2,5-dimethyl-1-(4-phenylphenyl)pyrrole-3-carbonyl]amino]phosphonic acid
CID 2322164
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126193611
2-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 22515492
N-bis[[(2S)-butan-2-yl]amino]phosphoryl-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 98389247

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide (CID 7689761) is 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide is CCOc1ccc(-n2c(C)cc(C(=O)NP(=O)([O-])[O-])c2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide?
The InChIKey is SMCYFPPKNKRWJV-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H19N2O5P/c1-4-22-13-7-5-12(6-8-13)17-10(2)9-14(11(17)3)15(18)16-23(19,20)21/h5-9H,4H2,1-3H3,(H3,16,18,19,20,21)/p-2.
What are the key properties of 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide?
1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide has a molecular weight of 336.28 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide is sourced from PubChem (CID 7689761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).