N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide

C27H33Cl2N3O3 — CID 42666142

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)o1)C(=O)CC(C)C
InChIInChI=1S/C27H33Cl2N3O3/c1-4-13-32(26(33)15-19(2)3)17-22-6-5-14-31(22)18-23-9-10-25(35-23)27(34)30-12-11-20-7-8-21(28)16-24(20)29/h5-10,14,16,19H,4,11-13,15,17-18H2,1-3H3,(H,30,34)
InChIKeyRFAQZHYEZFBMCF-UHFFFAOYSA-N
MW518.49 g/mol
LogP6.19
Rot. Bonds12

About N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide (PubChem CID 42666142) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
PubChem CID42666142
Molecular FormulaC27H33Cl2N3O3
Molecular Weight518.49 g/mol
Exact Mass517.19
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)o1)C(=O)CC(C)C
InChIInChI=1S/C27H33Cl2N3O3/c1-4-13-32(26(33)15-19(2)3)17-22-6-5-14-31(22)18-23-9-10-25(35-23)27(34)30-12-11-20-7-8-21(28)16-24(20)29/h5-10,14,16,19H,4,11-13,15,17-18H2,1-3H3,(H,30,34)
InChIKeyRFAQZHYEZFBMCF-UHFFFAOYSA-N
XLogP6.19
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-propylfuran-2-carboxamide
CID 7289233
N-(3-methoxypropyl)-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
CID 7497847
5-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42787378
5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-pentylfuran-2-carboxamide
CID 42787109
N-(2-morpholin-4-ylethyl)-5-[[2-[[propanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
CID 7265561
5-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42787183
N-[[1-[[5-(4-benzhydrylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-3-methyl-N-propylbutanamide
CID 3555972
5-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42787222
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3993765
5-[[2-[[propanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 7214416
5-[[2-[[cyclopropanecarbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 42666179
5-[[benzyl(methyl)amino]methyl]-N-[2-(2,4-dichlorophenyl)ethyl]furan-2-carboxamide
CID 5095437

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide (CID 42666142) is N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide is CCCN(Cc1cccn1Cc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)o1)C(=O)CC(C)C.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
The InChIKey is RFAQZHYEZFBMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O3/c1-4-13-32(26(33)15-19(2)3)17-22-6-5-14-31(22)18-23-9-10-25(35-23)27(34)30-12-11-20-7-8-21(28)16-24(20)29/h5-10,14,16,19H,4,11-13,15,17-18H2,1-3H3,(H,30,34).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide has a molecular weight of 518.49 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-[[2-[[3-methylbutanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 42666142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).