1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine

C19H33N5 — CID 111900675

IUPAC1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCN1CCCN(C)CC1
InChIInChI=1S/C19H33N5/c1-4-20-19(22-16-18-8-5-7-17(2)15-18)21-9-12-24-11-6-10-23(3)13-14-24/h5,7-8,15H,4,6,9-14,16H2,1-3H3,(H2,20,21,22)
InChIKeyUKFYIMDARFWJOU-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.69
Rot. Bonds6

About 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine

1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine (PubChem CID 111900675) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
PubChem CID111900675
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCN1CCCN(C)CC1
InChIInChI=1S/C19H33N5/c1-4-20-19(22-16-18-8-5-7-17(2)15-18)21-9-12-24-11-6-10-23(3)13-14-24/h5,7-8,15H,4,6,9-14,16H2,1-3H3,(H2,20,21,22)
InChIKeyUKFYIMDARFWJOU-UHFFFAOYSA-N
XLogP1.69
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.69
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

1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111901197
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900289
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877593
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 110938777
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111603751
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111330779
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111396452
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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413995
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111330888
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111233106

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine (CID 111900675) is 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(C)c1)NCCN1CCCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine?
The InChIKey is UKFYIMDARFWJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-4-20-19(22-16-18-8-5-7-17(2)15-18)21-9-12-24-11-6-10-23(3)13-14-24/h5,7-8,15H,4,6,9-14,16H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine?
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine has a molecular weight of 331.51 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111900675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).