2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid

C12H18N2O4 — CID 79456778

IUPAC2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid
SMILESCCCn1cccc1C(=O)NCCOCC(=O)O
InChIInChI=1S/C12H18N2O4/c1-2-6-14-7-3-4-10(14)12(17)13-5-8-18-9-11(15)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyYFUVZQWABVECOB-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.73
Rot. Bonds8

About 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid

2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid (PubChem CID 79456778) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid
PubChem CID79456778
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid
SMILESCCCn1cccc1C(=O)NCCOCC(=O)O
InChIInChI=1S/C12H18N2O4/c1-2-6-14-7-3-4-10(14)12(17)13-5-8-18-9-11(15)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyYFUVZQWABVECOB-UHFFFAOYSA-N
XLogP0.73
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[(1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 106108154
3-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608589
N-[2-(3-aminophenoxy)ethyl]-1-propylpyrrole-2-carboxamide
CID 63237364
1-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]pyrrole-2-carboxamide
CID 115699871
N-[2-(2-hydroxypropylamino)ethyl]-1-propylpyrrole-2-carboxamide
CID 104593851
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1-propylpyrrole-2-carboxamide
CID 103968979
N-[(2-hydroxyphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 114332469
1-[[(1-propylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449375
N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66176682
N-(3-hydroxy-2,2-dimethylpropyl)-1-propylpyrrole-2-carboxamide
CID 113294516
5-[[1-(2-methoxyethyl)pyrrole-2-carbonyl]amino]-2-methylpentanoic acid
CID 114609134
ethane;1-methyl-N-propylpyrrole-2-carboxamide
CID 143101069

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid (CID 79456778) is 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid is CCCn1cccc1C(=O)NCCOCC(=O)O.
What is the InChIKey of 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid?
The InChIKey is YFUVZQWABVECOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-6-14-7-3-4-10(14)12(17)13-5-8-18-9-11(15)16/h3-4,7H,2,5-6,8-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid?
2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-propylpyrrole-2-carbonyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 79456778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).