2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide

C21H27Cl2N3O3 — CID 4316600

IUPAC2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)C(Cl)Cl)cc1C(=O)NCCC
InChIInChI=1S/C21H27Cl2N3O3/c1-3-5-11-26(14-16-7-6-12-29-16)18-9-8-15(25-21(28)19(22)23)13-17(18)20(27)24-10-4-2/h6-9,12-13,19H,3-5,10-11,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyOFVTUVROHGJGAO-UHFFFAOYSA-N
MW440.37 g/mol
LogP4.97
Rot. Bonds11

About 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide

2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide (PubChem CID 4316600) has the molecular formula C21H27Cl2N3O3 and a molecular weight of 440.37 g/mol. Its IUPAC name is 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide.

Molecular Properties

Compound Name2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide
PubChem CID4316600
Molecular FormulaC21H27Cl2N3O3
Molecular Weight440.37 g/mol
Exact Mass439.14
IUPAC Name2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)C(Cl)Cl)cc1C(=O)NCCC
InChIInChI=1S/C21H27Cl2N3O3/c1-3-5-11-26(14-16-7-6-12-29-16)18-9-8-15(25-21(28)19(22)23)13-17(18)20(27)24-10-4-2/h6-9,12-13,19H,3-5,10-11,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyOFVTUVROHGJGAO-UHFFFAOYSA-N
XLogP4.97
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide
CID 5026708
2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide
CID 5028922
2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide
CID 42665499
2-[butyl(furan-2-ylmethyl)amino]-5-[(3-chlorophenyl)carbamoylamino]-N-propylbenzamide
CID 4244122
2-[butyl(furan-2-ylmethyl)amino]-5-[(2-fluorobenzoyl)amino]-N-propylbenzamide
CID 3296802
2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide
CID 42781999
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4692897
2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide
CID 3459044
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 7212901
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide
CID 42781947
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 42781945
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide
CID 4638411

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide?
The IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide (CID 4316600) is 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide.
What is the SMILES notation for 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide?
The canonical SMILES for 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide is CCCCN(Cc1ccco1)c1ccc(NC(=O)C(Cl)Cl)cc1C(=O)NCCC.
What is the InChIKey of 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide?
The InChIKey is OFVTUVROHGJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O3/c1-3-5-11-26(14-16-7-6-12-29-16)18-9-8-15(25-21(28)19(22)23)13-17(18)20(27)24-10-4-2/h6-9,12-13,19H,3-5,10-11,14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide?
2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide has a molecular weight of 440.37 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide is sourced from PubChem (CID 4316600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).