2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine

C19H32N4O — CID 111087153

IUPAC2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C19H32N4O/c1-16(15-24-2)22-19(20)21-13-17-7-9-18(10-8-17)14-23-11-5-3-4-6-12-23/h7-10,16H,3-6,11-15H2,1-2H3,(H3,20,21,22)
InChIKeyMGXCJCJNFVAKIZ-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.50
Rot. Bonds7

About 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111087153) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111087153
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/Cc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C19H32N4O/c1-16(15-24-2)22-19(20)21-13-17-7-9-18(10-8-17)14-23-11-5-3-4-6-12-23/h7-10,16H,3-6,11-15H2,1-2H3,(H3,20,21,22)
InChIKeyMGXCJCJNFVAKIZ-UHFFFAOYSA-N
XLogP2.50
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.50
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-3-(1-methoxypropan-2-yl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111235297
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
1-(1-methoxypropan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072498
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111087115
2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087668
1-(1-methoxypropan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111048901
1-(1-methoxypropan-2-yl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036580
1-(1-methoxypropan-2-yl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111045402
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805477
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111036143
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805359
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111087153) is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/Cc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is MGXCJCJNFVAKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-16(15-24-2)22-19(20)21-13-17-7-9-18(10-8-17)14-23-11-5-3-4-6-12-23/h7-10,16H,3-6,11-15H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 332.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111087153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).