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

C20H32ClN5O — CID 111916945

IUPAC1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)CC1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H32ClN5O/c1-22-20(23-13-15-6-9-25(2)10-7-15)24-17-8-11-26(14-17)18-12-16(21)4-5-19(18)27-3/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyRRQKQZZPISDDTO-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.43
Rot. Bonds5

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

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine (PubChem CID 111916945) has the molecular formula C20H32ClN5O and a molecular weight of 393.96 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
PubChem CID111916945
Molecular FormulaC20H32ClN5O
Molecular Weight393.96 g/mol
Exact Mass393.23
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)CC1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H32ClN5O/c1-22-20(23-13-15-6-9-25(2)10-7-15)24-17-8-11-26(14-17)18-12-16(21)4-5-19(18)27-3/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyRRQKQZZPISDDTO-UHFFFAOYSA-N
XLogP2.43
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.43
H-Bond Donors ≤ 52
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

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
CID 119158461
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111917226
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111916915
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]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111917501
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]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111917585
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111917491
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150404
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111917410
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111917049

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine (CID 111916945) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCC1CCN(C)CC1)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The InChIKey is RRQKQZZPISDDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O/c1-22-20(23-13-15-6-9-25(2)10-7-15)24-17-8-11-26(14-17)18-12-16(21)4-5-19(18)27-3/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine has a molecular weight of 393.96 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111916945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).