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

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CID 5587
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CID 9066
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N-2-Pyridylaniline
CID 81130
WZ 811
CID 11565518
2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
CID 83053
5-Phenyl-2-pyridinamine
CID 105097
Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
1-(3-Methyl-pyridin-2-YL)-3-phenyl-urea
CID 790718
N-cyclohexyl-4-methylpyridin-2-amine
CID 2366458

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).