N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid

C28H44N4O7S — CID 21150343

IUPACN,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1ccc(OCCCCCNC(=O)CCCC(=O)NCCCCCOc2ccc(N)cc2)cc1
InChIInChI=1S/C27H40N4O4.CH4O3S/c28-22-10-14-24(15-11-22)34-20-5-1-3-18-30-26(32)8-7-9-27(33)31-19-4-2-6-21-35-25-16-12-23(29)13-17-25;1-5(2,3)4/h10-17H,1-9,18-21,28-29H2,(H,30,32)(H,31,33);1H3,(H,2,3,4)
InChIKeyWCDCBCJCFISIPZ-UHFFFAOYSA-N
MW580.75 g/mol
LogP3.56
Rot. Bonds18

About N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid

N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid (PubChem CID 21150343) has the molecular formula C28H44N4O7S and a molecular weight of 580.75 g/mol. Its IUPAC name is N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
PubChem CID21150343
Molecular FormulaC28H44N4O7S
Molecular Weight580.75 g/mol
Exact Mass580.29
IUPAC NameN,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Nc1ccc(OCCCCCNC(=O)CCCC(=O)NCCCCCOc2ccc(N)cc2)cc1
InChIInChI=1S/C27H40N4O4.CH4O3S/c28-22-10-14-24(15-11-22)34-20-5-1-3-18-30-26(32)8-7-9-27(33)31-19-4-2-6-21-35-25-16-12-23(29)13-17-25;1-5(2,3)4/h10-17H,1-9,18-21,28-29H2,(H,30,32)(H,31,33);1H3,(H,2,3,4)
InChIKeyWCDCBCJCFISIPZ-UHFFFAOYSA-N
XLogP3.56
TPSA183.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenoxy)-N-[3-(methanesulfonamido)propyl]propanamide
CID 106332599
ethyl 2-[5-(4-aminophenoxy)pentylamino]-2-oxoacetate;methanesulfonic acid
CID 20833927
N-[2-(4-aminophenyl)ethyl]-5-(4-methylsulfonylphenoxy)pentanamide
CID 119548220
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide
CID 119549392
4-(methylamino)-N-[4-(4-methylphenoxy)butyl]butanamide
CID 119722655
3-(4-aminophenoxy)-N-pent-4-ynylpropanamide
CID 106219813
N-[2-(4-aminophenyl)ethyl]-3-(4-methylsulfonylphenoxy)propanamide;hydrochloride
CID 119549391
4-amino-N-[4-(4-fluorophenoxy)butyl]butanamide
CID 119274703
3-(4-aminophenoxy)-N-(3-methylbutyl)propanamide
CID 61090650
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
N-[2-(4-aminophenyl)ethyl]-5-(4-bromophenoxy)pentanamide;hydrochloride
CID 119547618

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid?
The IUPAC name of N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid (CID 21150343) is N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid.
What is the SMILES notation for N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid?
The canonical SMILES for N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid is CS(=O)(=O)O.Nc1ccc(OCCCCCNC(=O)CCCC(=O)NCCCCCOc2ccc(N)cc2)cc1.
What is the InChIKey of N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid?
The InChIKey is WCDCBCJCFISIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4.CH4O3S/c28-22-10-14-24(15-11-22)34-20-5-1-3-18-30-26(32)8-7-9-27(33)31-19-4-2-6-21-35-25-16-12-23(29)13-17-25;1-5(2,3)4/h10-17H,1-9,18-21,28-29H2,(H,30,32)(H,31,33);1H3,(H,2,3,4).
What are the key properties of N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid?
N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid has a molecular weight of 580.75 g/mol, XLogP of 3.56, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[5-(4-aminophenoxy)pentyl]pentanediamide;methanesulfonic acid is sourced from PubChem (CID 21150343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).