N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid

C18H24N2O4S — CID 45109736

IUPACN'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid
SMILESCN(C)CCN(Cc1ccccc1)Cc1ccsc1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2S.C2H2O4/c1-17(2)9-10-18(13-16-8-11-19-14-16)12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-8,11,14H,9-10,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyARQAFFMSSDYZDR-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.47
Rot. Bonds7

About N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid

N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid (PubChem CID 45109736) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid
PubChem CID45109736
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC NameN'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid
SMILESCN(C)CCN(Cc1ccccc1)Cc1ccsc1.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2S.C2H2O4/c1-17(2)9-10-18(13-16-8-11-19-14-16)12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-8,11,14H,9-10,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyARQAFFMSSDYZDR-UHFFFAOYSA-N
XLogP2.47
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-[(2,2-dimethyl-1,3-dithiolan-4-yl)methyl]piperazine;oxalic acid
CID 156009509
N-benzyl-N-ethyl-1-[(3-methyl-2-thienyl)methyl]-4-piperidinecarboxamide oxalate
CID 2903459
1-Benzyl-4-{2-[(4-methylphenyl)thio]ethyl}piperazine oxalate
CID 2977923
[4-(3-Phenyl-propyl)-piperazin-1-yl]-thiophen-2-yl-methanone
CID 11948879
N-benzyl-N-butyl-1-[(3-methyl-2-thienyl)methyl]-4-piperidinecarboxamide oxalate
CID 2903514
2-Thenylamine, N-(alpha-methylphenethyl)-, acetate, (+)-
CID 121570
Oxalic acid--1-benzyl-3-methyl-3-(thiophen-2-yl)pyrrolidine (1/1)
CID 3056245
Propionamide, N-(2-(N-methylbenzylamino)-1-methylethyl)-N-(2-thienyl)-, oxalate
CID 3063106
Propionamide, N-(2-(N-methylbenzylamino)propyl)-N-(2-thienyl)-, oxalate
CID 3063108
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714
2-[2-[Benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 2740357
2-[2-[Benzyl(thiophen-2-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 2810572

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid?
The IUPAC name of N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid (CID 45109736) is N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid?
The canonical SMILES for N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid is CN(C)CCN(Cc1ccccc1)Cc1ccsc1.O=C(O)C(=O)O.
What is the InChIKey of N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid?
The InChIKey is ARQAFFMSSDYZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S.C2H2O4/c1-17(2)9-10-18(13-16-8-11-19-14-16)12-15-6-4-3-5-7-15;3-1(4)2(5)6/h3-8,11,14H,9-10,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid?
N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid has a molecular weight of 364.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 45109736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).