N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide

C18H31N5O3S — CID 111290433

IUPACN-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C18H31N5O3S/c1-4-19-18(20-9-6-10-21-27(3,24)25)23-13-11-22(12-14-23)16-7-5-8-17(15-16)26-2/h5,7-8,15,21H,4,6,9-14H2,1-3H3,(H,19,20)
InChIKeyFFRYTCYUURJNPF-UHFFFAOYSA-N
MW397.55 g/mol
LogP0.72
Rot. Bonds8

About N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide

N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111290433) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111290433
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC NameN-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCNS(C)(=O)=O)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C18H31N5O3S/c1-4-19-18(20-9-6-10-21-27(3,24)25)23-13-11-22(12-14-23)16-7-5-8-17(15-16)26-2/h5,7-8,15,21H,4,6,9-14H2,1-3H3,(H,19,20)
InChIKeyFFRYTCYUURJNPF-UHFFFAOYSA-N
XLogP0.72
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.72
H-Bond Donors ≤ 52
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'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290229
N-[2-(methanesulfonamido)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 119131482
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
N-ethyl-4-(3-methoxyphenyl)-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111290767
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733
N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide
CID 110961095
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428216
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111290194
methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111290666
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide (CID 111290433) is N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CCCNS(C)(=O)=O)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is FFRYTCYUURJNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-4-19-18(20-9-6-10-21-27(3,24)25)23-13-11-22(12-14-23)16-7-5-8-17(15-16)26-2/h5,7-8,15,21H,4,6,9-14H2,1-3H3,(H,19,20).
What are the key properties of N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 397.55 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111290433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).