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

C26H38N4O3 — CID 42781999

IUPAC2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)NC2CCCCC2)cc1C(=O)NCCC
InChIInChI=1S/C26H38N4O3/c1-3-5-16-30(19-22-12-9-17-33-22)24-14-13-21(18-23(24)25(31)27-15-4-2)29-26(32)28-20-10-7-6-8-11-20/h9,12-14,17-18,20H,3-8,10-11,15-16,19H2,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyXEUKIEUXULKQIH-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.68
Rot. Bonds11

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

2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide (PubChem CID 42781999) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide.

Molecular Properties

Compound Name2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide
PubChem CID42781999
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)NC2CCCCC2)cc1C(=O)NCCC
InChIInChI=1S/C26H38N4O3/c1-3-5-16-30(19-22-12-9-17-33-22)24-14-13-21(18-23(24)25(31)27-15-4-2)29-26(32)28-20-10-7-6-8-11-20/h9,12-14,17-18,20H,3-8,10-11,15-16,19H2,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyXEUKIEUXULKQIH-UHFFFAOYSA-N
XLogP5.68
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.68
H-Bond Donors ≤ 53
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-(dimethylcarbamoylamino)-N-propylbenzamide
CID 5028922
2-[butyl(furan-2-ylmethyl)amino]-5-[(3-chlorophenyl)carbamoylamino]-N-propylbenzamide
CID 4244122
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-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide
CID 5026708
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
1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 3438761
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide
CID 42781947
3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42781928
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-(cyclohexylcarbamoylamino)-N-propylbenzamide?
The IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide (CID 42781999) is 2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide.
What is the SMILES notation for 2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide?
The canonical SMILES for 2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide is CCCCN(Cc1ccco1)c1ccc(NC(=O)NC2CCCCC2)cc1C(=O)NCCC.
What is the InChIKey of 2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide?
The InChIKey is XEUKIEUXULKQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-3-5-16-30(19-22-12-9-17-33-22)24-14-13-21(18-23(24)25(31)27-15-4-2)29-26(32)28-20-10-7-6-8-11-20/h9,12-14,17-18,20H,3-8,10-11,15-16,19H2,1-2H3,(H,27,31)(H2,28,29,32).
What are the key properties of 2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide?
2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide has a molecular weight of 454.62 g/mol, XLogP of 5.68, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide is sourced from PubChem (CID 42781999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).