2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine

C21H29N5 — CID 111805488

IUPAC2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2ccnc(N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H29N5/c1-2-17-7-9-19(10-8-17)25-21(22)24-16-18-11-12-23-20(15-18)26-13-5-3-4-6-14-26/h7-12,15H,2-6,13-14,16H2,1H3,(H3,22,24,25)
InChIKeySCFAPSUFKSUWCO-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.95
Rot. Bonds5

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine (PubChem CID 111805488) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
PubChem CID111805488
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2ccnc(N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H29N5/c1-2-17-7-9-19(10-8-17)25-21(22)24-16-18-11-12-23-20(15-18)26-13-5-3-4-6-14-26/h7-12,15H,2-6,13-14,16H2,1H3,(H3,22,24,25)
InChIKeySCFAPSUFKSUWCO-UHFFFAOYSA-N
XLogP3.95
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.95
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-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181
1-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041222
1-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041369
1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041199
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 119118059
1-(4-butan-2-ylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048998
1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111086963
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111805504
1-cyclohexyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041376
2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720865
1-(6-methylheptan-2-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041209
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111805522

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine?
The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine (CID 111805488) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine?
The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine is CCc1ccc(N/C(N)=N/Cc2ccnc(N3CCCCCC3)c2)cc1.
What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine?
The InChIKey is SCFAPSUFKSUWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-2-17-7-9-19(10-8-17)25-21(22)24-16-18-11-12-23-20(15-18)26-13-5-3-4-6-14-26/h7-12,15H,2-6,13-14,16H2,1H3,(H3,22,24,25).
What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine?
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine has a molecular weight of 351.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine is sourced from PubChem (CID 111805488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).