2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

C24H41N5 — CID 111371203

IUPAC2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCCCN1CCCCC1C)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C24H41N5/c1-21-9-6-7-15-29(21)16-8-14-26-24(25-2)27-19-23-13-18-28(20-23)17-12-22-10-4-3-5-11-22/h3-5,10-11,21,23H,6-9,12-20H2,1-2H3,(H2,25,26,27)
InChIKeyDLHGICGFTOCYIP-UHFFFAOYSA-N
MW399.63 g/mol
LogP2.98
Rot. Bonds9

About 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111371203) has the molecular formula C24H41N5 and a molecular weight of 399.63 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111371203
Molecular FormulaC24H41N5
Molecular Weight399.63 g/mol
Exact Mass399.34
IUPAC Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCCCN1CCCCC1C)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C24H41N5/c1-21-9-6-7-15-29(21)16-8-14-26-24(25-2)27-19-23-13-18-28(20-23)17-12-22-10-4-3-5-11-22/h3-5,10-11,21,23H,6-9,12-20H2,1-2H3,(H2,25,26,27)
InChIKeyDLHGICGFTOCYIP-UHFFFAOYSA-N
XLogP2.98
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-pentyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111130530
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371174
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135998
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110940154
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
1-(2-methoxyethyl)-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110940153
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198845
1-tert-butyl-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110965109
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371076
2-methyl-1-[(3-methylphenyl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111900857
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370121
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370199

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111371203) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(/NCCCN1CCCCC1C)NCC1CCN(CCc2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is DLHGICGFTOCYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5/c1-21-9-6-7-15-29(21)16-8-14-26-24(25-2)27-19-23-13-18-28(20-23)17-12-22-10-4-3-5-11-22/h3-5,10-11,21,23H,6-9,12-20H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 399.63 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111371203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).