2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide

C27H32ClN3O3 — CID 5026708

IUPAC2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)C(Cl)c2ccccc2)cc1C(=O)NCCC
InChIInChI=1S/C27H32ClN3O3/c1-3-5-16-31(19-22-12-9-17-34-22)24-14-13-21(18-23(24)26(32)29-15-4-2)30-27(33)25(28)20-10-7-6-8-11-20/h6-14,17-18,25H,3-5,15-16,19H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyPPJZLNVZRRDYNT-UHFFFAOYSA-N
MW482.02 g/mol
LogP6.14
Rot. Bonds12

About 2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide

2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide (PubChem CID 5026708) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide.

Molecular Properties

Compound Name2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide
PubChem CID5026708
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)C(Cl)c2ccccc2)cc1C(=O)NCCC
InChIInChI=1S/C27H32ClN3O3/c1-3-5-16-31(19-22-12-9-17-34-22)24-14-13-21(18-23(24)26(32)29-15-4-2)30-27(33)25(28)20-10-7-6-8-11-20/h6-14,17-18,25H,3-5,15-16,19H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyPPJZLNVZRRDYNT-UHFFFAOYSA-N
XLogP6.14
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 56.14
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-[(2,2-dichloroacetyl)amino]-N-propylbenzamide
CID 4316600
2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide
CID 5028922
2-[butyl(furan-2-ylmethyl)amino]-5-[(2-fluorobenzoyl)amino]-N-propylbenzamide
CID 3296802
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-(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
2-(dimethylamino)-5-(2-phenylbutanoylamino)-N-propylbenzamide
CID 42747373
5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755847
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide
CID 42781947

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide?
The IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide (CID 5026708) is 2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide.
What is the SMILES notation for 2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide?
The canonical SMILES for 2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide is CCCCN(Cc1ccco1)c1ccc(NC(=O)C(Cl)c2ccccc2)cc1C(=O)NCCC.
What is the InChIKey of 2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide?
The InChIKey is PPJZLNVZRRDYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-3-5-16-31(19-22-12-9-17-34-22)24-14-13-21(18-23(24)26(32)29-15-4-2)30-27(33)25(28)20-10-7-6-8-11-20/h6-14,17-18,25H,3-5,15-16,19H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide?
2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide has a molecular weight of 482.02 g/mol, XLogP of 6.14, 12 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-chloro-2-phenylacetyl)amino]-N-propylbenzamide is sourced from PubChem (CID 5026708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).