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

C22H32N4O3 — CID 5028922

IUPAC2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)N(C)C)cc1C(=O)NCCC
InChIInChI=1S/C22H32N4O3/c1-5-7-13-26(16-18-9-8-14-29-18)20-11-10-17(24-22(28)25(3)4)15-19(20)21(27)23-12-6-2/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyQVAMAYCBWRNDFV-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.32
Rot. Bonds10

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

2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide (PubChem CID 5028922) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide.

Molecular Properties

Compound Name2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide
PubChem CID5028922
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)N(C)C)cc1C(=O)NCCC
InChIInChI=1S/C22H32N4O3/c1-5-7-13-26(16-18-9-8-14-29-18)20-11-10-17(24-22(28)25(3)4)15-19(20)21(27)23-12-6-2/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyQVAMAYCBWRNDFV-UHFFFAOYSA-N
XLogP4.32
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide
CID 42665499
2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide
CID 4316600
2-[butyl(furan-2-ylmethyl)amino]-5-[(2-fluorobenzoyl)amino]-N-propylbenzamide
CID 3296802
2-[butyl(furan-2-ylmethyl)amino]-5-[(3-chlorophenyl)carbamoylamino]-N-propylbenzamide
CID 4244122
2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide
CID 5026708
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]-3-fluorobenzamide
CID 4638411
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 42781945

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide?
The IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide (CID 5028922) is 2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide.
What is the SMILES notation for 2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide?
The canonical SMILES for 2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide is CCCCN(Cc1ccco1)c1ccc(NC(=O)N(C)C)cc1C(=O)NCCC.
What is the InChIKey of 2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide?
The InChIKey is QVAMAYCBWRNDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-7-13-26(16-18-9-8-14-29-18)20-11-10-17(24-22(28)25(3)4)15-19(20)21(27)23-12-6-2/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide?
2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide has a molecular weight of 400.52 g/mol, XLogP of 4.32, 10 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-(dimethylcarbamoylamino)-N-propylbenzamide is sourced from PubChem (CID 5028922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).