N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide

C21H32N4O3 — CID 70658082

IUPACN-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide
SMILESNCCCNCCCCNCCCNC(=O)c1ccc(Oc2ccccc2)o1
InChIInChI=1S/C21H32N4O3/c22-12-6-15-23-13-4-5-14-24-16-7-17-25-21(26)19-10-11-20(28-19)27-18-8-2-1-3-9-18/h1-3,8-11,23-24H,4-7,12-17,22H2,(H,25,26)
InChIKeyYOCURQTWEJNYKO-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.50
Rot. Bonds15

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide (PubChem CID 70658082) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide
PubChem CID70658082
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide
SMILESNCCCNCCCCNCCCNC(=O)c1ccc(Oc2ccccc2)o1
InChIInChI=1S/C21H32N4O3/c22-12-6-15-23-13-4-5-14-24-16-7-17-25-21(26)19-10-11-20(28-19)27-18-8-2-1-3-9-18/h1-3,8-11,23-24H,4-7,12-17,22H2,(H,25,26)
InChIKeyYOCURQTWEJNYKO-UHFFFAOYSA-N
XLogP2.50
TPSA101.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(methylamino)propyl]-5-phenoxyfuran-2-carboxamide
CID 119431846
N-butyl-5-phenoxyfuran-2-carboxamide
CID 127265058
5-phenoxy-N-(2-phenylethyl)furan-2-carboxamide
CID 75361139
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-phenylacetamide
CID 71541381
N-(2-hydroxyethyl)-5-(4-methylphenoxy)furan-2-carboxamide
CID 71690489
N-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-phenoxyfuran-2-carboxamide
CID 90651689
N-[(3-carbamoylphenyl)methyl]-5-phenoxyfuran-2-carboxamide
CID 71863392
N-[3-(2-aminoethyldisulfanyl)propyl]-4-phenoxybenzamide
CID 126700378
N-butyl-5-(2-chlorophenoxy)furan-2-carboxamide
CID 91938782
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
N-(3-aminopropyl)-5-methylsulfanylfuran-2-carboxamide
CID 119406286
N-(4-aminocyclohexyl)-5-phenoxyfuran-2-carboxamide;hydrochloride
CID 119476761

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide (CID 70658082) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide is NCCCNCCCCNCCCNC(=O)c1ccc(Oc2ccccc2)o1.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide?
The InChIKey is YOCURQTWEJNYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c22-12-6-15-23-13-4-5-14-24-16-7-17-25-21(26)19-10-11-20(28-19)27-18-8-2-1-3-9-18/h1-3,8-11,23-24H,4-7,12-17,22H2,(H,25,26).
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.50, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-phenoxyfuran-2-carboxamide is sourced from PubChem (CID 70658082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).