N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide

C22H36N4O2 — CID 111347546

IUPACN'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COCC1CC1)N1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C22H36N4O2/c1-3-23-22(24-14-21(27)17-28-16-19-7-8-19)26-11-9-25(10-12-26)15-20-6-4-5-18(2)13-20/h4-6,13,19,21,27H,3,7-12,14-17H2,1-2H3,(H,23,24)
InChIKeyQGQMHMWWBTVKKA-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.87
Rot. Bonds9

About N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide

N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111347546) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide
PubChem CID111347546
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC NameN'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COCC1CC1)N1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C22H36N4O2/c1-3-23-22(24-14-21(27)17-28-16-19-7-8-19)26-11-9-25(10-12-26)15-20-6-4-5-18(2)13-20/h4-6,13,19,21,27H,3,7-12,14-17H2,1-2H3,(H,23,24)
InChIKeyQGQMHMWWBTVKKA-UHFFFAOYSA-N
XLogP1.87
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methyl]-N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111325621
N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
CID 111154732
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516586
N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302690
N-ethyl-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111367474
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
N-ethyl-N'-[(3-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956795
N-ethyl-4-(furan-2-carbonyl)-N'-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboximidamide
CID 111168555
N-ethyl-N'-(2-hydroxy-3-phenylmethoxypropyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263115
2,2,2-trifluoro-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 83983429
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378427
4-[(3-chlorophenyl)methyl]-N-ethyl-N'-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516914

Frequently Asked Questions

What is the IUPAC name of N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide (CID 111347546) is N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CC(O)COCC1CC1)N1CCN(Cc2cccc(C)c2)CC1.
What is the InChIKey of N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is QGQMHMWWBTVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-23-22(24-14-21(27)17-28-16-19-7-8-19)26-11-9-25(10-12-26)15-20-6-4-5-18(2)13-20/h4-6,13,19,21,27H,3,7-12,14-17H2,1-2H3,(H,23,24).
What are the key properties of N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide?
N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 388.56 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111347546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).