N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide

C28H41N3O3 — CID 42781947

IUPACN-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(N(CCCC)Cc2ccco2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C28H41N3O3/c1-3-5-7-8-9-14-27(32)29-23-15-16-26(25(21-23)28(33)30-18-10-11-19-30)31(17-6-4-2)22-24-13-12-20-34-24/h12-13,15-16,20-21H,3-11,14,17-19,22H2,1-2H3,(H,29,32)
InChIKeyYRKOYDNQSKZQBW-UHFFFAOYSA-N
MW467.65 g/mol
LogP6.62
Rot. Bonds14

About N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide

N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide (PubChem CID 42781947) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide.

Molecular Properties

Compound NameN-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide
PubChem CID42781947
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC NameN-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc(N(CCCC)Cc2ccco2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C28H41N3O3/c1-3-5-7-8-9-14-27(32)29-23-15-16-26(25(21-23)28(33)30-18-10-11-19-30)31(17-6-4-2)22-24-13-12-20-34-24/h12-13,15-16,20-21H,3-11,14,17-19,22H2,1-2H3,(H,29,32)
InChIKeyYRKOYDNQSKZQBW-UHFFFAOYSA-N
XLogP6.62
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 56.62
H-Bond Donors ≤ 51
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

N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 7212901
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
CID 42665495
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
3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42781928
2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide
CID 42665499
1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 4652215
1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 3438761
2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide
CID 5028922
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]butanamide
CID 42747271
2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide
CID 4316600
2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide
CID 42781999

Frequently Asked Questions

What is the IUPAC name of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide?
The IUPAC name of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide (CID 42781947) is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide.
What is the SMILES notation for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide?
The canonical SMILES for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide is CCCCCCCC(=O)Nc1ccc(N(CCCC)Cc2ccco2)c(C(=O)N2CCCC2)c1.
What is the InChIKey of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide?
The InChIKey is YRKOYDNQSKZQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-3-5-7-8-9-14-27(32)29-23-15-16-26(25(21-23)28(33)30-18-10-11-19-30)31(17-6-4-2)22-24-13-12-20-34-24/h12-13,15-16,20-21H,3-11,14,17-19,22H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide?
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide has a molecular weight of 467.65 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide is sourced from PubChem (CID 42781947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).