1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine

C21H32ClN7 — CID 111995821

IUPAC1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
SMILESC/N=C(\NCC(c1ccc(Cl)cc1)N(C)C)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C21H32ClN7/c1-23-21(24-13-20(27(2)3)16-7-9-17(22)10-8-16)26-18-6-5-11-29(14-18)19-12-25-28(4)15-19/h7-10,12,15,18,20H,5-6,11,13-14H2,1-4H3,(H2,23,24,26)
InChIKeyBPRZRIHWUJFBFO-UHFFFAOYSA-N
MW417.99 g/mol
LogP2.51
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine

1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine (PubChem CID 111995821) has the molecular formula C21H32ClN7 and a molecular weight of 417.99 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
PubChem CID111995821
Molecular FormulaC21H32ClN7
Molecular Weight417.99 g/mol
Exact Mass417.24
IUPAC Name1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
SMILESC/N=C(\NCC(c1ccc(Cl)cc1)N(C)C)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C21H32ClN7/c1-23-21(24-13-20(27(2)3)16-7-9-17(22)10-8-16)26-18-6-5-11-29(14-18)19-12-25-28(4)15-19/h7-10,12,15,18,20H,5-6,11,13-14H2,1-4H3,(H2,23,24,26)
InChIKeyBPRZRIHWUJFBFO-UHFFFAOYSA-N
XLogP2.51
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 109463086
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclopropyl-2-methylguanidine
CID 111549385
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
2-methyl-1-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119155256
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 119159867
ethyl 4-[[N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111755336
1-cyclopentyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 110991267
1-cyclobutyl-2-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 119154152
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 95967438
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 100900899
1-(2-benzylcyclopropyl)-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 119162401
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111797078

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine (CID 111995821) is 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine is C/N=C(\NCC(c1ccc(Cl)cc1)N(C)C)NC1CCCN(c2cnn(C)c2)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
The InChIKey is BPRZRIHWUJFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN7/c1-23-21(24-13-20(27(2)3)16-7-9-17(22)10-8-16)26-18-6-5-11-29(14-18)19-12-25-28(4)15-19/h7-10,12,15,18,20H,5-6,11,13-14H2,1-4H3,(H2,23,24,26).
What are the key properties of 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine?
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine has a molecular weight of 417.99 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine is sourced from PubChem (CID 111995821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).