N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C23H33N7O2 — CID 109433993

IUPACN'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H33N7O2/c1-18-14-28(9-10-32-18)15-20-6-4-5-19(11-20)12-25-23(24-2)29-7-8-30(22(31)17-29)21-13-26-27(3)16-21/h4-6,11,13,16,18H,7-10,12,14-15,17H2,1-3H3,(H,24,25)
InChIKeyNXJJLDFBDSRRGY-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.07
Rot. Bonds5

About N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433993) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109433993
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC NameN'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H33N7O2/c1-18-14-28(9-10-32-18)15-20-6-4-5-19(11-20)12-25-23(24-2)29-7-8-30(22(31)17-29)21-13-26-27(3)16-21/h4-6,11,13,16,18H,7-10,12,14-15,17H2,1-3H3,(H,24,25)
InChIKeyNXJJLDFBDSRRGY-UHFFFAOYSA-N
XLogP1.07
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432590
N',3-dimethyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111144848
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111185242
methyl 1-[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255011
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109435087
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454
N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433891
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 109434947
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432676
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435965
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435074

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109433993) is N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCc1cccc(CN2CCOC(C)C2)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is NXJJLDFBDSRRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-18-14-28(9-10-32-18)15-20-6-4-5-19(11-20)12-25-23(24-2)29-7-8-30(22(31)17-29)21-13-26-27(3)16-21/h4-6,11,13,16,18H,7-10,12,14-15,17H2,1-3H3,(H,24,25).
What are the key properties of N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 439.56 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).