N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide

C25H30ClN3O3 — CID 3977443

IUPACN-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(Cn2cccc2CN(CCC)C(=O)c2ccccc2Cl)o1
InChIInChI=1S/C25H30ClN3O3/c1-3-5-14-27-24(30)23-13-12-20(32-23)18-28-16-8-9-19(28)17-29(15-4-2)25(31)21-10-6-7-11-22(21)26/h6-13,16H,3-5,14-15,17-18H2,1-2H3,(H,27,30)
InChIKeyHHTUWDIYBUNHBP-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.37
Rot. Bonds11

About N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide

N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide (PubChem CID 3977443) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
PubChem CID3977443
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC NameN-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(Cn2cccc2CN(CCC)C(=O)c2ccccc2Cl)o1
InChIInChI=1S/C25H30ClN3O3/c1-3-5-14-27-24(30)23-13-12-20(32-23)18-28-16-8-9-19(28)17-29(15-4-2)25(31)21-10-6-7-11-22(21)26/h6-13,16H,3-5,14-15,17-18H2,1-2H3,(H,27,30)
InChIKeyHHTUWDIYBUNHBP-UHFFFAOYSA-N
XLogP5.37
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide (CID 3977443) is N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide is CCCCNC(=O)c1ccc(Cn2cccc2CN(CCC)C(=O)c2ccccc2Cl)o1.
What is the InChIKey of N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
The InChIKey is HHTUWDIYBUNHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-3-5-14-27-24(30)23-13-12-20(32-23)18-28-16-8-9-19(28)17-29(15-4-2)25(31)21-10-6-7-11-22(21)26/h6-13,16H,3-5,14-15,17-18H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3977443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).