1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine

C19H32N4O2 — CID 111795853

IUPAC1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1cc(OC)ccc1O
InChIInChI=1S/C19H32N4O2/c1-20-19(21-10-7-13-23-11-5-3-4-6-12-23)22-15-16-14-17(25-2)8-9-18(16)24/h8-9,14,24H,3-7,10-13,15H2,1-2H3,(H2,20,21,22)
InChIKeyYERPRDWDTKRLDA-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.33
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111795853) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111795853
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1cc(OC)ccc1O
InChIInChI=1S/C19H32N4O2/c1-20-19(21-10-7-13-23-11-5-3-4-6-12-23)22-15-16-14-17(25-2)8-9-18(16)24/h8-9,14,24H,3-7,10-13,15H2,1-2H3,(H2,20,21,22)
InChIKeyYERPRDWDTKRLDA-UHFFFAOYSA-N
XLogP2.33
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111793140
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111878800
4-methoxy-2-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28658335
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111794027
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794026
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387431
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416275
1-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415483
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796485

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine (CID 111795853) is 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCCCN1CCCCCC1)NCc1cc(OC)ccc1O.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is YERPRDWDTKRLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-20-19(21-10-7-13-23-11-5-3-4-6-12-23)22-15-16-14-17(25-2)8-9-18(16)24/h8-9,14,24H,3-7,10-13,15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 348.49 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111795853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).