2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C23H39N5 — CID 111317760

IUPAC2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC(c1ccc(C)cc1)N1CCCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H39N5/c1-18(2)27-15-11-21(12-16-27)26-23(24-4)25-17-22(28-13-5-6-14-28)20-9-7-19(3)8-10-20/h7-10,18,21-22H,5-6,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyQORGKORWFLWNHJ-UHFFFAOYSA-N
MW385.60 g/mol
LogP3.17
Rot. Bonds6

About 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111317760) has the molecular formula C23H39N5 and a molecular weight of 385.60 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111317760
Molecular FormulaC23H39N5
Molecular Weight385.60 g/mol
Exact Mass385.32
IUPAC Name2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCC(c1ccc(C)cc1)N1CCCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C23H39N5/c1-18(2)27-15-11-21(12-16-27)26-23(24-4)25-17-22(28-13-5-6-14-28)20-9-7-19(3)8-10-20/h7-10,18,21-22H,5-6,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyQORGKORWFLWNHJ-UHFFFAOYSA-N
XLogP3.17
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.60
LogP ≤ 53.17
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

2-methyl-1-[2-(4-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795722
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316342
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111140571
2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915558
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319009
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018813
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318567
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111530591
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018820
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317455
1-(1-benzylpiperidin-4-yl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110986688
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110990423

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111317760) is 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCC(c1ccc(C)cc1)N1CCCC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is QORGKORWFLWNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5/c1-18(2)27-15-11-21(12-16-27)26-23(24-4)25-17-22(28-13-5-6-14-28)20-9-7-19(3)8-10-20/h7-10,18,21-22H,5-6,11-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 385.60 g/mol, XLogP of 3.17, 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-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111317760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).