1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

C22H39N5O — CID 111990547

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccnc(N2CCCCCC2)c1)C(C)C
InChIInChI=1S/C22H39N5O/c1-5-28-20(18(2)3)11-13-25-22(23-4)26-17-19-10-12-24-21(16-19)27-14-8-6-7-9-15-27/h10,12,16,18,20H,5-9,11,13-15,17H2,1-4H3,(H2,23,25,26)
InChIKeyBNEGFLAIBNWOHZ-UHFFFAOYSA-N
MW389.59 g/mol
LogP3.58
Rot. Bonds9

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (PubChem CID 111990547) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
PubChem CID111990547
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccnc(N2CCCCCC2)c1)C(C)C
InChIInChI=1S/C22H39N5O/c1-5-28-20(18(2)3)11-13-25-22(23-4)26-17-19-10-12-24-21(16-19)27-14-8-6-7-9-15-27/h10,12,16,18,20H,5-9,11,13-15,17H2,1-4H3,(H2,23,25,26)
InChIKeyBNEGFLAIBNWOHZ-UHFFFAOYSA-N
XLogP3.58
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111717149
1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111717812
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111717593
1-(3-ethoxy-4-methylpentyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111718548
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111225129
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111225128
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-butan-2-yl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946016
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111400439
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (CID 111990547) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is CCOC(CCN/C(=N\C)NCc1ccnc(N2CCCCCC2)c1)C(C)C.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The InChIKey is BNEGFLAIBNWOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-5-28-20(18(2)3)11-13-25-22(23-4)26-17-19-10-12-24-21(16-19)27-14-8-6-7-9-15-27/h10,12,16,18,20H,5-9,11,13-15,17H2,1-4H3,(H2,23,25,26).
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine has a molecular weight of 389.59 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is sourced from PubChem (CID 111990547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).