1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

C22H37ClN6O — CID 111917501

IUPAC1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C22H37ClN6O/c1-17(15-28-11-9-27(3)10-12-28)14-25-22(24-2)26-19-7-8-29(16-19)20-13-18(23)5-6-21(20)30-4/h5-6,13,17,19H,7-12,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyDFVGUBJFTJPHPV-UHFFFAOYSA-N
MW437.03 g/mol
LogP1.98
Rot. Bonds7

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111917501) has the molecular formula C22H37ClN6O and a molecular weight of 437.03 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111917501
Molecular FormulaC22H37ClN6O
Molecular Weight437.03 g/mol
Exact Mass436.27
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCC(C)CN1CCN(C)CC1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C22H37ClN6O/c1-17(15-28-11-9-27(3)10-12-28)14-25-22(24-2)26-19-7-8-29(16-19)20-13-18(23)5-6-21(20)30-4/h5-6,13,17,19H,7-12,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyDFVGUBJFTJPHPV-UHFFFAOYSA-N
XLogP1.98
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.03
LogP ≤ 51.98
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-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111916945
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methylguanidine
CID 111917315
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111917491
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
CID 119158461
propan-2-yl 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111916921
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119150423
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111917049
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917029
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111917092
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150404

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111917501) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCC(C)CN1CCN(C)CC1)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is DFVGUBJFTJPHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClN6O/c1-17(15-28-11-9-27(3)10-12-28)14-25-22(24-2)26-19-7-8-29(16-19)20-13-18(23)5-6-21(20)30-4/h5-6,13,17,19H,7-12,14-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 437.03 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111917501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).