1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine

C21H36N4 — CID 111298561

IUPAC1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
SMILESCCN1CCC(CN/C(=N\C)NC(C)c2ccc(CC(C)C)cc2)C1
InChIInChI=1S/C21H36N4/c1-6-25-12-11-19(15-25)14-23-21(22-5)24-17(4)20-9-7-18(8-10-20)13-16(2)3/h7-10,16-17,19H,6,11-15H2,1-5H3,(H2,22,23,24)
InChIKeyKDOYCOMTGPABIX-UHFFFAOYSA-N
MW344.55 g/mol
LogP3.45
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine

1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine (PubChem CID 111298561) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
PubChem CID111298561
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
SMILESCCN1CCC(CN/C(=N\C)NC(C)c2ccc(CC(C)C)cc2)C1
InChIInChI=1S/C21H36N4/c1-6-25-12-11-19(15-25)14-23-21(22-5)24-17(4)20-9-7-18(8-10-20)13-16(2)3/h7-10,16-17,19H,6,11-15H2,1-5H3,(H2,22,23,24)
InChIKeyKDOYCOMTGPABIX-UHFFFAOYSA-N
XLogP3.45
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine
CID 111298503
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298648
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298797
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298654
2-methyl-1-(1-phenylethyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110950300
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641492
1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111233624
N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111298621
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203599
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847123

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine (CID 111298561) is 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine is CCN1CCC(CN/C(=N\C)NC(C)c2ccc(CC(C)C)cc2)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
The InChIKey is KDOYCOMTGPABIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4/c1-6-25-12-11-19(15-25)14-23-21(22-5)24-17(4)20-9-7-18(8-10-20)13-16(2)3/h7-10,16-17,19H,6,11-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine?
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine has a molecular weight of 344.55 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111298561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).