4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide

C22H29ClN6 — CID 111177690

IUPAC4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H29ClN6/c1-24-22(26-17-18-8-9-21(25-16-18)28-10-4-5-11-28)29-14-12-27(13-15-29)20-7-3-2-6-19(20)23/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,24,26)
InChIKeyZZFOETPMCBDLCZ-UHFFFAOYSA-N
MW412.97 g/mol
LogP3.23
Rot. Bonds4

About 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide

4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 111177690) has the molecular formula C22H29ClN6 and a molecular weight of 412.97 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID111177690
Molecular FormulaC22H29ClN6
Molecular Weight412.97 g/mol
Exact Mass412.21
IUPAC Name4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H29ClN6/c1-24-22(26-17-18-8-9-21(25-16-18)28-10-4-5-11-28)29-14-12-27(13-15-29)20-7-3-2-6-19(20)23/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,24,26)
InChIKeyZZFOETPMCBDLCZ-UHFFFAOYSA-N
XLogP3.23
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2-hydroxyphenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111185720
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220847
N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110985120
N-ethyl-4-(2-hydroxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111186250
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220222
2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111135667
N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442062
N-ethyl-4-(2-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111133857

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide (CID 111177690) is 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is ZZFOETPMCBDLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6/c1-24-22(26-17-18-8-9-21(25-16-18)28-10-4-5-11-28)29-14-12-27(13-15-29)20-7-3-2-6-19(20)23/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,24,26).
What are the key properties of 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide?
4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 412.97 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111177690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).