2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine

C18H29ClN4O — CID 111781582

IUPAC2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C18H29ClN4O/c1-4-20-17(21-13-15-7-5-6-8-16(15)19)22-14-18(23(2)3)9-11-24-12-10-18/h5-8H,4,9-14H2,1-3H3,(H2,20,21,22)
InChIKeyGKSBVVSCRAUDTD-UHFFFAOYSA-N
MW352.91 g/mol
LogP2.51
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine

2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine (PubChem CID 111781582) has the molecular formula C18H29ClN4O and a molecular weight of 352.91 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
PubChem CID111781582
Molecular FormulaC18H29ClN4O
Molecular Weight352.91 g/mol
Exact Mass352.20
IUPAC Name2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C18H29ClN4O/c1-4-20-17(21-13-15-7-5-6-8-16(15)19)22-14-18(23(2)3)9-11-24-12-10-18/h5-8H,4,9-14H2,1-3H3,(H2,20,21,22)
InChIKeyGKSBVVSCRAUDTD-UHFFFAOYSA-N
XLogP2.51
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.51
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

2-[(2,4-dichlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine
CID 111782195
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111783643
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111835464
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111836335
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658458
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111174210
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111266997
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111175737
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 111174849
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111794968
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111174848

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine (CID 111781582) is 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1Cl)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
The InChIKey is GKSBVVSCRAUDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O/c1-4-20-17(21-13-15-7-5-6-8-16(15)19)22-14-18(23(2)3)9-11-24-12-10-18/h5-8H,4,9-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine?
2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine has a molecular weight of 352.91 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111781582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).