2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine

C21H34N4O — CID 111137541

IUPAC2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCCC(C)C1)NCC1CCCO1
InChIInChI=1S/C21H34N4O/c1-17-7-5-11-25(15-17)16-19-9-4-3-8-18(19)13-23-21(22-2)24-14-20-10-6-12-26-20/h3-4,8-9,17,20H,5-7,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyIVQBNCJEPADQQP-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.76
Rot. Bonds6

About 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine

2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111137541) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111137541
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccccc1CN1CCCC(C)C1)NCC1CCCO1
InChIInChI=1S/C21H34N4O/c1-17-7-5-11-25(15-17)16-19-9-4-3-8-18(19)13-23-21(22-2)24-14-20-10-6-12-26-20/h3-4,8-9,17,20H,5-7,10-16H2,1-2H3,(H2,22,23,24)
InChIKeyIVQBNCJEPADQQP-UHFFFAOYSA-N
XLogP2.76
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.76
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'}

Analyze 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407270
2-methyl-1-[2-(3-methylpiperidin-1-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111373964
2-methyl-1-(naphthalen-1-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138548
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111138980
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967468
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136648
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646287
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136574
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760930

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111137541) is 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCc1ccccc1CN1CCCC(C)C1)NCC1CCCO1.
What is the InChIKey of 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is IVQBNCJEPADQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-17-7-5-11-25(15-17)16-19-9-4-3-8-18(19)13-23-21(22-2)24-14-20-10-6-12-26-20/h3-4,8-9,17,20H,5-7,10-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine?
2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 358.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111137541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).