1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine

C19H31FN4O — CID 111392835

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C19H31FN4O/c1-21-19(22-11-4-12-25-14-15-5-6-15)23-13-18(24(2)3)16-7-9-17(20)10-8-16/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyFERZWDRVRBDTJU-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.41
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111392835) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111392835
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C19H31FN4O/c1-21-19(22-11-4-12-25-14-15-5-6-15)23-13-18(24(2)3)16-7-9-17(20)10-8-16/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,21,22,23)
InChIKeyFERZWDRVRBDTJU-UHFFFAOYSA-N
XLogP2.41
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111755386
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402244
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111867853
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642845
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine
CID 111969103
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311912
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894724
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646164
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643263
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111987520
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965827

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111392835) is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCC(c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is FERZWDRVRBDTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O/c1-21-19(22-11-4-12-25-14-15-5-6-15)23-13-18(24(2)3)16-7-9-17(20)10-8-16/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 350.48 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111392835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).