1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C23H33N5 — CID 111193264

IUPAC1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C23H33N5/c1-24-23(26-14-12-22-11-4-5-13-25-22)27-18-20-9-8-10-21(17-20)19-28-15-6-2-3-7-16-28/h4-5,8-11,13,17H,2-3,6-7,12,14-16,18-19H2,1H3,(H2,24,26,27)
InChIKeyHHMSWRWDHMGOTI-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.37
Rot. Bonds7

About 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111193264) has the molecular formula C23H33N5 and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111193264
Molecular FormulaC23H33N5
Molecular Weight379.55 g/mol
Exact Mass379.27
IUPAC Name1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C23H33N5/c1-24-23(26-14-12-22-11-4-5-13-25-22)27-18-20-9-8-10-21(17-20)19-28-15-6-2-3-7-16-28/h4-5,8-11,13,17H,2-3,6-7,12,14-16,18-19H2,1H3,(H2,24,26,27)
InChIKeyHHMSWRWDHMGOTI-UHFFFAOYSA-N
XLogP3.37
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.37
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-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227311
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192230
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192192
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227310
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193100
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194716
2-methyl-1-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111782050
1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758842
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193788
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111411733
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111194547
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193996

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111193264) is 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is HHMSWRWDHMGOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5/c1-24-23(26-14-12-22-11-4-5-13-25-22)27-18-20-9-8-10-21(17-20)19-28-15-6-2-3-7-16-28/h4-5,8-11,13,17H,2-3,6-7,12,14-16,18-19H2,1H3,(H2,24,26,27).
What are the key properties of 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 379.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111193264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).