2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C23H39N5 — CID 111789442

IUPAC2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1ccc(N2CCC(C)CC2)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H39N5/c1-18(2)27-15-11-21(12-16-27)26-23(24-4)25-17-20-5-7-22(8-6-20)28-13-9-19(3)10-14-28/h5-8,18-19,21H,9-17H2,1-4H3,(H2,24,25,26)
InChIKeyGYMFYVZLUVHRMU-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.46
Rot. Bonds5

About 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111789442) has the molecular formula C23H39N5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111789442
Molecular FormulaC23H39N5
Molecular Weight385.60 g/mol
Exact Mass385.32
IUPAC Name2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1ccc(N2CCC(C)CC2)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H39N5/c1-18(2)27-15-11-21(12-16-27)26-23(24-4)25-17-20-5-7-22(8-6-20)28-13-9-19(3)10-14-28/h5-8,18-19,21H,9-17H2,1-4H3,(H2,24,25,26)
InChIKeyGYMFYVZLUVHRMU-UHFFFAOYSA-N
XLogP3.46
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318699
1-butan-2-yl-2-methyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine
CID 111545055
N-methyl-4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111316247
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318045
1-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317315
1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318580
1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111790975
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318156
2-methyl-1-(4-methylcyclohexyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111256920
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318410
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111789442) is 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCc1ccc(N2CCC(C)CC2)cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is GYMFYVZLUVHRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5/c1-18(2)27-15-11-21(12-16-27)26-23(24-4)25-17-20-5-7-22(8-6-20)28-13-9-19(3)10-14-28/h5-8,18-19,21H,9-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 385.60 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111789442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).