1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine

C23H39N5 — CID 110987458

IUPAC1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H39N5/c1-19(2)22(28-13-7-8-14-28)17-25-23(24-3)26-21-11-15-27(16-12-21)18-20-9-5-4-6-10-20/h4-6,9-10,19,21-22H,7-8,11-18H2,1-3H3,(H2,24,25,26)
InChIKeyNGGWEKFWAPZJSG-UHFFFAOYSA-N
MW385.60 g/mol
LogP2.94
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine

1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 110987458) has the molecular formula C23H39N5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID110987458
Molecular FormulaC23H39N5
Molecular Weight385.60 g/mol
Exact Mass385.32
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCC(C(C)C)N1CCCC1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H39N5/c1-19(2)22(28-13-7-8-14-28)17-25-23(24-3)26-21-11-15-27(16-12-21)18-20-9-5-4-6-10-20/h4-6,9-10,19,21-22H,7-8,11-18H2,1-3H3,(H2,24,25,26)
InChIKeyNGGWEKFWAPZJSG-UHFFFAOYSA-N
XLogP2.94
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzylpiperidin-4-yl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111790828
1-(1-benzylpiperidin-4-yl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110986688
1-(1-benzylpiperidin-4-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111548947
1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 111779446
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319009
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 110987442
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 110986703
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111548951
1-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine (CID 110987458) is 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is C/N=C(\NCC(C(C)C)N1CCCC1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is NGGWEKFWAPZJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5/c1-19(2)22(28-13-7-8-14-28)17-25-23(24-3)26-21-11-15-27(16-12-21)18-20-9-5-4-6-10-20/h4-6,9-10,19,21-22H,7-8,11-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine?
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 385.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 110987458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).