1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C21H34FN5O — CID 111311744

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(C1CC1)N(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H34FN5O/c1-23-21(24-14-19(26(2)3)16-4-5-16)25-15-20(27-10-12-28-13-11-27)17-6-8-18(22)9-7-17/h6-9,16,19-20H,4-5,10-15H2,1-3H3,(H2,23,24,25)
InChIKeyNKXCCRRBSGOGSO-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.70
Rot. Bonds8

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111311744) has the molecular formula C21H34FN5O and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111311744
Molecular FormulaC21H34FN5O
Molecular Weight391.54 g/mol
Exact Mass391.27
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCC(C1CC1)N(C)C)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H34FN5O/c1-23-21(24-14-19(26(2)3)16-4-5-16)25-15-20(27-10-12-28-13-11-27)17-6-8-18(22)9-7-17/h6-9,16,19-20H,4-5,10-15H2,1-3H3,(H2,23,24,25)
InChIKeyNKXCCRRBSGOGSO-UHFFFAOYSA-N
XLogP1.70
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.70
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'}

Analyze 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312819
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311697
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765333
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111311942
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111311744) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(\NCC(C1CC1)N(C)C)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is NKXCCRRBSGOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O/c1-23-21(24-14-19(26(2)3)16-4-5-16)25-15-20(27-10-12-28-13-11-27)17-6-8-18(22)9-7-17/h6-9,16,19-20H,4-5,10-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 391.54 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111311744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).