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

C27H41N3O3 — CID 42665499

IUPAC2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide
SMILESCCCCCCCC(=O)Nc1ccc(N(CCCC)Cc2ccco2)c(C(=O)NCCC)c1
InChIInChI=1S/C27H41N3O3/c1-4-7-9-10-11-14-26(31)29-22-15-16-25(24(20-22)27(32)28-17-6-3)30(18-8-5-2)21-23-13-12-19-33-23/h12-13,15-16,19-20H,4-11,14,17-18,21H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyGMRAHBBVEIMJHU-UHFFFAOYSA-N
MW455.64 g/mol
LogP6.53
Rot. Bonds16

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

2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide (PubChem CID 42665499) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide.

Molecular Properties

Compound Name2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide
PubChem CID42665499
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide
SMILESCCCCCCCC(=O)Nc1ccc(N(CCCC)Cc2ccco2)c(C(=O)NCCC)c1
InChIInChI=1S/C27H41N3O3/c1-4-7-9-10-11-14-26(31)29-22-15-16-25(24(20-22)27(32)28-17-6-3)30(18-8-5-2)21-23-13-12-19-33-23/h12-13,15-16,19-20H,4-11,14,17-18,21H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyGMRAHBBVEIMJHU-UHFFFAOYSA-N
XLogP6.53
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 56.53
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': 'Aliphatic_long_chain', '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-[(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
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide
CID 42781947
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
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 7212901
2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide
CID 3459044
2-(dimethylamino)-5-(hexanoylamino)-N-(3-methoxypropyl)benzamide
CID 3535205
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-(octanoylamino)-N-propylbenzamide?
The IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide (CID 42665499) is 2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide.
What is the SMILES notation for 2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide?
The canonical SMILES for 2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide is CCCCCCCC(=O)Nc1ccc(N(CCCC)Cc2ccco2)c(C(=O)NCCC)c1.
What is the InChIKey of 2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide?
The InChIKey is GMRAHBBVEIMJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-4-7-9-10-11-14-26(31)29-22-15-16-25(24(20-22)27(32)28-17-6-3)30(18-8-5-2)21-23-13-12-19-33-23/h12-13,15-16,19-20H,4-11,14,17-18,21H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of 2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide?
2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide has a molecular weight of 455.64 g/mol, XLogP of 6.53, 16 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-(octanoylamino)-N-propylbenzamide is sourced from PubChem (CID 42665499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).