1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

C22H38N4O — CID 111826793

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccccc1OCC1CC1
InChIInChI=1S/C22H38N4O/c1-5-26(6-2)15-9-10-18(3)25-22(23-4)24-16-20-11-7-8-12-21(20)27-17-19-13-14-19/h7-8,11-12,18-19H,5-6,9-10,13-17H2,1-4H3,(H2,23,24,25)
InChIKeyODJMLOAGCVWJEG-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.65
Rot. Bonds12

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (PubChem CID 111826793) has the molecular formula C22H38N4O and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
PubChem CID111826793
Molecular FormulaC22H38N4O
Molecular Weight374.57 g/mol
Exact Mass374.30
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccccc1OCC1CC1
InChIInChI=1S/C22H38N4O/c1-5-26(6-2)15-9-10-18(3)25-22(23-4)24-16-20-11-7-8-12-21(20)27-17-19-13-14-19/h7-8,11-12,18-19H,5-6,9-10,13-17H2,1-4H3,(H2,23,24,25)
InChIKeyODJMLOAGCVWJEG-UHFFFAOYSA-N
XLogP3.65
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.65
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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000219
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000561
1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111000156
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110999825
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110997887
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111000113

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine (CID 111826793) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
The InChIKey is ODJMLOAGCVWJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O/c1-5-26(6-2)15-9-10-18(3)25-22(23-4)24-16-20-11-7-8-12-21(20)27-17-19-13-14-19/h7-8,11-12,18-19H,5-6,9-10,13-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine has a molecular weight of 374.57 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine is sourced from PubChem (CID 111826793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).