1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

C19H30ClFN4O2 — CID 111236029

IUPAC1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCC(c1c(F)cccc1Cl)N1CCOC(C)C1)NC(C)COC
InChIInChI=1S/C19H30ClFN4O2/c1-13(12-26-4)24-19(22-3)23-10-17(25-8-9-27-14(2)11-25)18-15(20)6-5-7-16(18)21/h5-7,13-14,17H,8-12H2,1-4H3,(H2,22,23,24)
InChIKeySJIIFTIMRWVLJZ-UHFFFAOYSA-N
MW400.93 g/mol
LogP2.44
Rot. Bonds7

About 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111236029) has the molecular formula C19H30ClFN4O2 and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111236029
Molecular FormulaC19H30ClFN4O2
Molecular Weight400.93 g/mol
Exact Mass400.20
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCC(c1c(F)cccc1Cl)N1CCOC(C)C1)NC(C)COC
InChIInChI=1S/C19H30ClFN4O2/c1-13(12-26-4)24-19(22-3)23-10-17(25-8-9-27-14(2)11-25)18-15(20)6-5-7-16(18)21/h5-7,13-14,17H,8-12H2,1-4H3,(H2,22,23,24)
InChIKeySJIIFTIMRWVLJZ-UHFFFAOYSA-N
XLogP2.44
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472252
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344820
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939630
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-[(E)-methoxyiminomethyl]benzamide
CID 60556168
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-(2-fluorophenoxy)butanamide
CID 60550013
(2S)-2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3,3-dimethylbutanamide
CID 119849378
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234364

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111236029) is 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is C/N=C(/NCC(c1c(F)cccc1Cl)N1CCOC(C)C1)NC(C)COC.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is SJIIFTIMRWVLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClFN4O2/c1-13(12-26-4)24-19(22-3)23-10-17(25-8-9-27-14(2)11-25)18-15(20)6-5-7-16(18)21/h5-7,13-14,17H,8-12H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 400.93 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111236029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).