1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine

C20H30ClN7 — CID 109463086

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1cnn(C)c1)N(C)C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H30ClN7/c1-22-20(23-12-19(26(2)3)15-11-24-27(4)13-15)25-17-8-9-28(14-17)18-7-5-6-16(21)10-18/h5-7,10-11,13,17,19H,8-9,12,14H2,1-4H3,(H2,22,23,25)
InChIKeyPQVPFNOKQOLWFT-UHFFFAOYSA-N
MW403.96 g/mol
LogP2.12
Rot. Bonds6

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 109463086) has the molecular formula C20H30ClN7 and a molecular weight of 403.96 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
PubChem CID109463086
Molecular FormulaC20H30ClN7
Molecular Weight403.96 g/mol
Exact Mass403.23
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCC(c1cnn(C)c1)N(C)C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H30ClN7/c1-22-20(23-12-19(26(2)3)15-11-24-27(4)13-15)25-17-8-9-28(14-17)18-7-5-6-16(21)10-18/h5-7,10-11,13,17,19H,8-9,12,14H2,1-4H3,(H2,22,23,25)
InChIKeyPQVPFNOKQOLWFT-UHFFFAOYSA-N
XLogP2.12
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.12
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-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 111995821
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109463115
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109463634
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109463105
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109463660
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine (CID 109463086) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine is C/N=C(\NCC(c1cnn(C)c1)N(C)C)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is PQVPFNOKQOLWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN7/c1-22-20(23-12-19(26(2)3)15-11-24-27(4)13-15)25-17-8-9-28(14-17)18-7-5-6-16(21)10-18/h5-7,10-11,13,17,19H,8-9,12,14H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 403.96 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 109463086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).