N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

C21H30N6O — CID 111242945

IUPACN-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H30N6O/c1-22-21(24-16-17-9-10-23-20(15-17)25(2)3)27-13-11-26(12-14-27)18-5-7-19(28-4)8-6-18/h5-10,15H,11-14,16H2,1-4H3,(H,22,24)
InChIKeyTWMVTBNYIKVEDM-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.05
Rot. Bonds5

About N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111242945) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111242945
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC NameN-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H30N6O/c1-22-21(24-16-17-9-10-23-20(15-17)25(2)3)27-13-11-26(12-14-27)18-5-7-19(28-4)8-6-18/h5-10,15H,11-14,16H2,1-4H3,(H,22,24)
InChIKeyTWMVTBNYIKVEDM-UHFFFAOYSA-N
XLogP2.05
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111242245
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242503
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959584
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
N-[3-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 111243191
4-(4-methoxyphenyl)-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111242847
methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111242083
4-(3-methoxyphenyl)-N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111291287
4-(4-methoxyphenyl)-N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242927
4-(4-methoxyphenyl)-N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111243055

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111242945) is N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccnc(N(C)C)c1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is TWMVTBNYIKVEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-22-21(24-16-17-9-10-23-20(15-17)25(2)3)27-13-11-26(12-14-27)18-5-7-19(28-4)8-6-18/h5-10,15H,11-14,16H2,1-4H3,(H,22,24).
What are the key properties of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 382.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111242945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).