2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid

C18H31N3O4 — CID 142762618

IUPAC2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)[nH]c(CCCNCCN(C)C)c1C(=O)O
InChIInChI=1S/C18H31N3O4/c1-12-14(16(22)23)13(8-7-9-19-10-11-21(5)6)20-15(12)17(24)25-18(2,3)4/h19-20H,7-11H2,1-6H3,(H,22,23)
InChIKeyVNSARPDDRYDNEI-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.06
Rot. Bonds9

About 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid

2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 142762618) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
PubChem CID142762618
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)OC(C)(C)C)[nH]c(CCCNCCN(C)C)c1C(=O)O
InChIInChI=1S/C18H31N3O4/c1-12-14(16(22)23)13(8-7-9-19-10-11-21(5)6)20-15(12)17(24)25-18(2,3)4/h19-20H,7-11H2,1-6H3,(H,22,23)
InChIKeyVNSARPDDRYDNEI-UHFFFAOYSA-N
XLogP2.06
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(diethylamino)ethylamino]methyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 159375194
3-[3-methoxycarbonyl-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]propanoic acid
CID 71082712
2-O-tert-butyl 4-O-ethyl 3-methyl-5-(6-piperidin-1-ylhexyl)-1H-pyrrole-2,4-dicarboxylate
CID 157355430
tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11076809
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
CID 143553288
4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 86609514
2-O-tert-butyl 4-O-ethyl 3-ethyl-5-[(pentylamino)methyl]-1H-pyrrole-2,4-dicarboxylate;2,2,2-trifluoroacetic acid
CID 171925704
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939
4-[2-(dimethylamino)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43319876
tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen
CID 145159668

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid (CID 142762618) is 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid is Cc1c(C(=O)OC(C)(C)C)[nH]c(CCCNCCN(C)C)c1C(=O)O.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is VNSARPDDRYDNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-12-14(16(22)23)13(8-7-9-19-10-11-21(5)6)20-15(12)17(24)25-18(2,3)4/h19-20H,7-11H2,1-6H3,(H,22,23).
What are the key properties of 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid?
2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethylamino]propyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 142762618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).