1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C25H27FN4O2 — CID 134099684

IUPAC1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESO=C1CCCN1CCCN/C(=N\Cc1cccc2ccccc12)Nc1cc(F)ccc1O
InChIInChI=1S/C25H27FN4O2/c26-20-11-12-23(31)22(16-20)29-25(27-13-5-15-30-14-4-10-24(30)32)28-17-19-8-3-7-18-6-1-2-9-21(18)19/h1-3,6-9,11-12,16,31H,4-5,10,13-15,17H2,(H2,27,28,29)
InChIKeyNNROTVALKOIRKH-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.25
Rot. Bonds7

About 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 134099684) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID134099684
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESO=C1CCCN1CCCN/C(=N\Cc1cccc2ccccc12)Nc1cc(F)ccc1O
InChIInChI=1S/C25H27FN4O2/c26-20-11-12-23(31)22(16-20)29-25(27-13-5-15-30-14-4-10-24(30)32)28-17-19-8-3-7-18-6-1-2-9-21(18)19/h1-3,6-9,11-12,16,31H,4-5,10,13-15,17H2,(H2,27,28,29)
InChIKeyNNROTVALKOIRKH-UHFFFAOYSA-N
XLogP4.25
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147007
N-(5-fluoro-2-hydroxyphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-1-carboximidamide
CID 134099675
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147496
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147758
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111785488
1-[3-(naphthalen-1-ylmethylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211895
1-[(3-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108898444
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147838
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147081
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111147672
(2S)-2-[(2-naphthalen-1-ylacetyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 30482285
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 134099684) is 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is O=C1CCCN1CCCN/C(=N\Cc1cccc2ccccc12)Nc1cc(F)ccc1O.
What is the InChIKey of 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is NNROTVALKOIRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c26-20-11-12-23(31)22(16-20)29-25(27-13-5-15-30-14-4-10-24(30)32)28-17-19-8-3-7-18-6-1-2-9-21(18)19/h1-3,6-9,11-12,16,31H,4-5,10,13-15,17H2,(H2,27,28,29).
What are the key properties of 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 434.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-hydroxyphenyl)-2-(naphthalen-1-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 134099684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).