1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

C19H28ClN3O2 — CID 111962707

IUPAC1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(/NCC1(c2cc(Cl)ccc2OC)CCOCC1)NC1CC1C
InChIInChI=1S/C19H28ClN3O2/c1-13-10-16(13)23-18(21-2)22-12-19(6-8-25-9-7-19)15-11-14(20)4-5-17(15)24-3/h4-5,11,13,16H,6-10,12H2,1-3H3,(H2,21,22,23)
InChIKeyCJYIXEPEKKBSQZ-UHFFFAOYSA-N
MW365.91 g/mol
LogP2.97
Rot. Bonds5

About 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111962707) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111962707
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(/NCC1(c2cc(Cl)ccc2OC)CCOCC1)NC1CC1C
InChIInChI=1S/C19H28ClN3O2/c1-13-10-16(13)23-18(21-2)22-12-19(6-8-25-9-7-19)15-11-14(20)4-5-17(15)24-3/h4-5,11,13,16H,6-10,12H2,1-3H3,(H2,21,22,23)
InChIKeyCJYIXEPEKKBSQZ-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.97
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-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111961223
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136373
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606322
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111919706
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940479
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
trans-(1R,3R)-3-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687322
2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789809
cis-(1S,3R)-3-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687340
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937327
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980042
cis-(1S,2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687337

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 111962707) is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(/NCC1(c2cc(Cl)ccc2OC)CCOCC1)NC1CC1C.
What is the InChIKey of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is CJYIXEPEKKBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-13-10-16(13)23-18(21-2)22-12-19(6-8-25-9-7-19)15-11-14(20)4-5-17(15)24-3/h4-5,11,13,16H,6-10,12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 365.91 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111962707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).