1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine

C18H29FN4 — CID 111845839

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C18H29FN4/c1-13(2)23(16-7-8-16)10-9-21-18(20-4)22-12-15-6-5-14(3)17(19)11-15/h5-6,11,13,16H,7-10,12H2,1-4H3,(H2,20,21,22)
InChIKeySDHOPDCQWIAHDH-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.67
Rot. Bonds7

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111845839) has the molecular formula C18H29FN4 and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
PubChem CID111845839
Molecular FormulaC18H29FN4
Molecular Weight320.46 g/mol
Exact Mass320.24
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C18H29FN4/c1-13(2)23(16-7-8-16)10-9-21-18(20-4)22-12-15-6-5-14(3)17(19)11-15/h5-6,11,13,16H,7-10,12H2,1-4H3,(H2,20,21,22)
InChIKeySDHOPDCQWIAHDH-UHFFFAOYSA-N
XLogP2.67
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-chlorophenyl)methyl]-3-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111131612
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901048
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941144
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362209
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215284
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846772
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111247344
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881739
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111685023

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine (CID 111845839) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine is C/N=C(\NCCN(C(C)C)C1CC1)NCc1ccc(C)c(F)c1.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is SDHOPDCQWIAHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4/c1-13(2)23(16-7-8-16)10-9-21-18(20-4)22-12-15-6-5-14(3)17(19)11-15/h5-6,11,13,16H,7-10,12H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 320.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111845839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).