N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C20H35N7O — CID 109432829

IUPACN-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C1CCCCC1)N(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H35N7O/c1-21-20(22-13-18(24(2)3)16-8-6-5-7-9-16)26-10-11-27(19(28)15-26)17-12-23-25(4)14-17/h12,14,16,18H,5-11,13,15H2,1-4H3,(H,21,22)
InChIKeyOLYXJOXGTYNVBE-UHFFFAOYSA-N
MW389.55 g/mol
LogP1.15
Rot. Bonds5

About N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109432829) has the molecular formula C20H35N7O and a molecular weight of 389.55 g/mol. Its IUPAC name is N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109432829
Molecular FormulaC20H35N7O
Molecular Weight389.55 g/mol
Exact Mass389.29
IUPAC NameN-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C1CCCCC1)N(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H35N7O/c1-21-20(22-13-18(24(2)3)16-8-6-5-7-9-16)26-10-11-27(19(28)15-26)17-12-23-25(4)14-17/h12,14,16,18H,5-11,13,15H2,1-4H3,(H,21,22)
InChIKeyOLYXJOXGTYNVBE-UHFFFAOYSA-N
XLogP1.15
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 51.15
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'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435810
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N-cyclohexyl-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109436435
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436457
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109434837
N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436039
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433909
N-cyclopentyl-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109432847
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434982
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433947

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109432829) is N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC(C1CCCCC1)N(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is OLYXJOXGTYNVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O/c1-21-20(22-13-18(24(2)3)16-8-6-5-7-9-16)26-10-11-27(19(28)15-26)17-12-23-25(4)14-17/h12,14,16,18H,5-11,13,15H2,1-4H3,(H,21,22).
What are the key properties of N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 389.55 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109432829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).