N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide

C18H29N5OS — CID 134111392

IUPACN-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide
SMILESCC(=O)c1cccc(N/C(=N/CCSCCN)N2CCN(C)CC2)c1
InChIInChI=1S/C18H29N5OS/c1-15(24)16-4-3-5-17(14-16)21-18(20-7-13-25-12-6-19)23-10-8-22(2)9-11-23/h3-5,14H,6-13,19H2,1-2H3,(H,20,21)
InChIKeyREWWFJIJGHQCBE-UHFFFAOYSA-N
MW363.53 g/mol
LogP1.60
Rot. Bonds7

About N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide

N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide (PubChem CID 134111392) has the molecular formula C18H29N5OS and a molecular weight of 363.53 g/mol. Its IUPAC name is N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide
PubChem CID134111392
Molecular FormulaC18H29N5OS
Molecular Weight363.53 g/mol
Exact Mass363.21
IUPAC NameN-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide
SMILESCC(=O)c1cccc(N/C(=N/CCSCCN)N2CCN(C)CC2)c1
InChIInChI=1S/C18H29N5OS/c1-15(24)16-4-3-5-17(14-16)21-18(20-7-13-25-12-6-19)23-10-8-22(2)9-11-23/h3-5,14H,6-13,19H2,1-2H3,(H,20,21)
InChIKeyREWWFJIJGHQCBE-UHFFFAOYSA-N
XLogP1.60
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide?
The IUPAC name of N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide (CID 134111392) is N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide is CC(=O)c1cccc(N/C(=N/CCSCCN)N2CCN(C)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide?
The InChIKey is REWWFJIJGHQCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5OS/c1-15(24)16-4-3-5-17(14-16)21-18(20-7-13-25-12-6-19)23-10-8-22(2)9-11-23/h3-5,14H,6-13,19H2,1-2H3,(H,20,21).
What are the key properties of N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide?
N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide has a molecular weight of 363.53 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-N'-[2-(2-aminoethylsulfanyl)ethyl]-4-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 134111392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).