1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid

C20H36N2O2 — CID 57156776

IUPAC1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCNc1cc(C(=O)O)n(C)c1
InChIInChI=1S/C20H36N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18-16-19(20(23)24)22(2)17-18/h16-17,21H,3-15H2,1-2H3,(H,23,24)
InChIKeyKXZMVVXGPFWELZ-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.84
Rot. Bonds15

About 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid

1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid (PubChem CID 57156776) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid
PubChem CID57156776
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Name1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCNc1cc(C(=O)O)n(C)c1
InChIInChI=1S/C20H36N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18-16-19(20(23)24)22(2)17-18/h16-17,21H,3-15H2,1-2H3,(H,23,24)
InChIKeyKXZMVVXGPFWELZ-UHFFFAOYSA-N
XLogP5.84
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
5-(heptylamino)-1-methylpyridin-2-one
CID 60930783
CID 70563593
CID 70563593
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
3-bromo-5-(pentylamino)benzoic acid
CID 102822403
4-amino-1-methyl-N-octylpyrrole-2-carboxamide
CID 115565894
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid
CID 19496514
4-fluoro-1-methylpyrrole-2-carboxylic acid
CID 84648823
N-nonadecylaniline
CID 54509054

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid (CID 57156776) is 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid is CCCCCCCCCCCCCCNc1cc(C(=O)O)n(C)c1.
What is the InChIKey of 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid?
The InChIKey is KXZMVVXGPFWELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-18-16-19(20(23)24)22(2)17-18/h16-17,21H,3-15H2,1-2H3,(H,23,24).
What are the key properties of 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid?
1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid has a molecular weight of 336.52 g/mol, XLogP of 5.84, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(tetradecylamino)pyrrole-2-carboxylic acid is sourced from PubChem (CID 57156776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).