1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine

C19H32N4 — CID 111901197

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCCN1CCCC1
InChIInChI=1S/C19H32N4/c1-3-20-19(22-16-18-10-8-9-17(2)15-18)21-11-4-5-12-23-13-6-7-14-23/h8-10,15H,3-7,11-14,16H2,1-2H3,(H2,20,21,22)
InChIKeyPSFQUPGFIKDLGK-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.93
Rot. Bonds8

About 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine

1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111901197) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111901197
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCCN1CCCC1
InChIInChI=1S/C19H32N4/c1-3-20-19(22-16-18-10-8-9-17(2)15-18)21-11-4-5-12-23-13-6-7-14-23/h8-10,15H,3-7,11-14,16H2,1-2H3,(H2,20,21,22)
InChIKeyPSFQUPGFIKDLGK-UHFFFAOYSA-N
XLogP2.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900289
1-[4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111900711
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900675
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111324457
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901366
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-ethyl-2-[(3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111900452
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111899999
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 110952780
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111901197) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine is CCN/C(=N\Cc1cccc(C)c1)NCCCCN1CCCC1.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is PSFQUPGFIKDLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-3-20-19(22-16-18-10-8-9-17(2)15-18)21-11-4-5-12-23-13-6-7-14-23/h8-10,15H,3-7,11-14,16H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine?
1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 316.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111901197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).