N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C23H32N6O2 — CID 109432621

IUPACN-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(OC)c2)CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H32N6O2/c1-24-22(28-11-12-29(21(30)16-28)19-14-26-27(2)15-19)25-17-23(9-4-5-10-23)18-7-6-8-20(13-18)31-3/h6-8,13-15H,4-5,9-12,16-17H2,1-3H3,(H,24,25)
InChIKeyPYZWHTKJTCRMDN-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.16
Rot. Bonds5

About N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109432621) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109432621
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC NameN-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(OC)c2)CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H32N6O2/c1-24-22(28-11-12-29(21(30)16-28)19-14-26-27(2)15-19)25-17-23(9-4-5-10-23)18-7-6-8-20(13-18)31-3/h6-8,13-15H,4-5,9-12,16-17H2,1-3H3,(H,24,25)
InChIKeyPYZWHTKJTCRMDN-UHFFFAOYSA-N
XLogP2.16
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide
CID 109433853
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434369
N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434368
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide
CID 109435943
N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434355
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435374
N-[3-(3,5-dimethoxyphenoxy)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435843
3-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 126782574
4-methoxy-N-[2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]ethyl]benzamide
CID 109435569
N,N-dimethyl-1-[[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 109433190

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109432621) is N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC1(c2cccc(OC)c2)CCCC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is PYZWHTKJTCRMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-24-22(28-11-12-29(21(30)16-28)19-14-26-27(2)15-19)25-17-23(9-4-5-10-23)18-7-6-8-20(13-18)31-3/h6-8,13-15H,4-5,9-12,16-17H2,1-3H3,(H,24,25).
What are the key properties of N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 424.55 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109432621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).