N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide

C22H32N4O3S — CID 111518151

IUPACN'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H32N4O3S/c1-23-22(24-10-15-29-16-17-30(2,27)28)26-13-11-25(12-14-26)18-20-8-5-7-19-6-3-4-9-21(19)20/h3-9H,10-18H2,1-2H3,(H,23,24)
InChIKeyDZQDVHKVFUYSAM-UHFFFAOYSA-N
MW432.59 g/mol
LogP1.59
Rot. Bonds8

About N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide

N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111518151) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
PubChem CID111518151
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H32N4O3S/c1-23-22(24-10-15-29-16-17-30(2,27)28)26-13-11-25(12-14-26)18-20-8-5-7-19-6-3-4-9-21(19)20/h3-9H,10-18H2,1-2H3,(H,23,24)
InChIKeyDZQDVHKVFUYSAM-UHFFFAOYSA-N
XLogP1.59
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111512710
N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111984919
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111512709
N'-methyl-4-(naphthalen-1-ylmethyl)-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111984918
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111517760
4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide
CID 111517761
N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516164
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111517656
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111373837
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111513028
N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111512533
4-[(2,5-dimethoxyphenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111303297

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide (CID 111518151) is N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide is C/N=C(\NCCOCCS(C)(=O)=O)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is DZQDVHKVFUYSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-23-22(24-10-15-29-16-17-30(2,27)28)26-13-11-25(12-14-26)18-20-8-5-7-19-6-3-4-9-21(19)20/h3-9H,10-18H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide?
N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 432.59 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111518151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).