2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide

C30H44N4O3 — CID 22473410

IUPAC2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)C[N+]1([O-])CCN(C)C(Cc2cccc(-c3ccc(CNCCCC)cc3)c2)C1=O
InChIInChI=1S/C30H44N4O3/c1-4-6-8-17-32-29(35)23-34(37)19-18-33(3)28(30(34)36)21-25-10-9-11-27(20-25)26-14-12-24(13-15-26)22-31-16-7-5-2/h9-15,20,28,31H,4-8,16-19,21-23H2,1-3H3,(H,32,35)
InChIKeyYMQUFFICGBACOO-UHFFFAOYSA-N
MW508.71 g/mol
LogP4.25
Rot. Bonds14

About 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide

2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide (PubChem CID 22473410) has the molecular formula C30H44N4O3 and a molecular weight of 508.71 g/mol. Its IUPAC name is 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide
PubChem CID22473410
Molecular FormulaC30H44N4O3
Molecular Weight508.71 g/mol
Exact Mass508.34
IUPAC Name2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)C[N+]1([O-])CCN(C)C(Cc2cccc(-c3ccc(CNCCCC)cc3)c2)C1=O
InChIInChI=1S/C30H44N4O3/c1-4-6-8-17-32-29(35)23-34(37)19-18-33(3)28(30(34)36)21-25-10-9-11-27(20-25)26-14-12-24(13-15-26)22-31-16-7-5-2/h9-15,20,28,31H,4-8,16-19,21-23H2,1-3H3,(H,32,35)
InChIKeyYMQUFFICGBACOO-UHFFFAOYSA-N
XLogP4.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione
CID 87948724
(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide
CID 87948723
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
2-[(3S)-3-[[4-[3-[[butyl(methylcarbamoyl)amino]methyl]phenyl]phenyl]methyl]-4-methyl-2,5-dioxopiperazin-1-yl]-N-pentylacetamide
CID 10120470
N-[[4-(3-propylphenyl)phenyl]methyl]propan-1-amine
CID 116545296
3-[(4-methylphenyl)methylamino]-N-pentylpropanamide
CID 109019959
2-[3-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 139963138
4-ethyl-1-methyl-1-oxido-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-ium-2-one;N-hexylformamide
CID 22473381
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
4-[(heptadecylamino)methyl]benzenesulfonic acid
CID 23547340
N-heptyl-2-[(3S)-4-methyl-2,5-dioxo-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 10302376
N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride
CID 139963174

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide?
The IUPAC name of 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide (CID 22473410) is 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide.
What is the SMILES notation for 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide?
The canonical SMILES for 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide is CCCCCNC(=O)C[N+]1([O-])CCN(C)C(Cc2cccc(-c3ccc(CNCCCC)cc3)c2)C1=O.
What is the InChIKey of 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide?
The InChIKey is YMQUFFICGBACOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O3/c1-4-6-8-17-32-29(35)23-34(37)19-18-33(3)28(30(34)36)21-25-10-9-11-27(20-25)26-14-12-24(13-15-26)22-31-16-7-5-2/h9-15,20,28,31H,4-8,16-19,21-23H2,1-3H3,(H,32,35).
What are the key properties of 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide?
2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide has a molecular weight of 508.71 g/mol, XLogP of 4.25, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[4-(butylaminomethyl)phenyl]phenyl]methyl]-4-methyl-1-oxido-2-oxopiperazin-1-ium-1-yl]-N-pentylacetamide is sourced from PubChem (CID 22473410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).