2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine

C22H31N5 — CID 111546151

IUPAC2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCc1ccccc1
InChIInChI=1S/C22H31N5/c1-2-23-22(25-17-19-10-6-5-7-11-19)26-18-20-12-13-24-21(16-20)27-14-8-3-4-9-15-27/h5-7,10-13,16H,2-4,8-9,14-15,17-18H2,1H3,(H2,23,25,26)
InChIKeyAELUSCQVKFDTIE-UHFFFAOYSA-N
MW365.53 g/mol
LogP3.72
Rot. Bonds6

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine (PubChem CID 111546151) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
PubChem CID111546151
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCc1ccccc1
InChIInChI=1S/C22H31N5/c1-2-23-22(25-17-19-10-6-5-7-11-19)26-18-20-12-13-24-21(16-20)27-14-8-3-4-9-15-27/h5-7,10-13,16H,2-4,8-9,14-15,17-18H2,1H3,(H2,23,25,26)
InChIKeyAELUSCQVKFDTIE-UHFFFAOYSA-N
XLogP3.72
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.72
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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111899679
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111176791
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111181331
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111173915
1-ethyl-3-(2-phenoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111006575
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 111998711
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
CID 110952121
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
1-butan-2-yl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946018
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine?
The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine (CID 111546151) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine?
The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCc1ccccc1.
What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine?
The InChIKey is AELUSCQVKFDTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-2-23-22(25-17-19-10-6-5-7-11-19)26-18-20-12-13-24-21(16-20)27-14-8-3-4-9-15-27/h5-7,10-13,16H,2-4,8-9,14-15,17-18H2,1H3,(H2,23,25,26).
What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine?
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine has a molecular weight of 365.53 g/mol, XLogP of 3.72, 6 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-benzyl-3-ethylguanidine is sourced from PubChem (CID 111546151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).