1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

C23H38N4O — CID 111391517

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccccc1CN1CCCCC1C
InChIInChI=1S/C23H38N4O/c1-19-8-5-6-14-27(19)17-22-10-4-3-9-21(22)16-26-23(24-2)25-13-7-15-28-18-20-11-12-20/h3-4,9-10,19-20H,5-8,11-18H2,1-2H3,(H2,24,25,26)
InChIKeyVPGWBZCHAPIPEN-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.54
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111391517) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111391517
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1ccccc1CN1CCCCC1C
InChIInChI=1S/C23H38N4O/c1-19-8-5-6-14-27(19)17-22-10-4-3-9-21(22)16-26-23(24-2)25-13-7-15-28-18-20-11-12-20/h3-4,9-10,19-20H,5-8,11-18H2,1-2H3,(H2,24,25,26)
InChIKeyVPGWBZCHAPIPEN-UHFFFAOYSA-N
XLogP3.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.54
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

1-(cyclopropylmethyl)-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111868524
2-methyl-1-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344553
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747926
2-methyl-1-(2-methylcyclopropyl)-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111961940
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111370016
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111264459
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111881101
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643332
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851165
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111643747

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111391517) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(\NCCCOCC1CC1)NCc1ccccc1CN1CCCCC1C.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is VPGWBZCHAPIPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-19-8-5-6-14-27(19)17-22-10-4-3-9-21(22)16-26-23(24-2)25-13-7-15-28-18-20-11-12-20/h3-4,9-10,19-20H,5-8,11-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 386.58 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111391517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).