N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide

C20H26FN5O2 — CID 137068849

IUPACN-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
SMILESCC(C)c1cc(/C(=N/c2ccc(CN3CCNC3)c(F)c2)NN)c(O)cc1O
InChIInChI=1S/C20H26FN5O2/c1-12(2)15-8-16(19(28)9-18(15)27)20(25-22)24-14-4-3-13(17(21)7-14)10-26-6-5-23-11-26/h3-4,7-9,12,23,27-28H,5-6,10-11,22H2,1-2H3,(H,24,25)
InChIKeyMEXOBPUBJDYFRM-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.26
Rot. Bonds5

About N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide

N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide (PubChem CID 137068849) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
PubChem CID137068849
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC NameN-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide
SMILESCC(C)c1cc(/C(=N/c2ccc(CN3CCNC3)c(F)c2)NN)c(O)cc1O
InChIInChI=1S/C20H26FN5O2/c1-12(2)15-8-16(19(28)9-18(15)27)20(25-22)24-14-4-3-13(17(21)7-14)10-26-6-5-23-11-26/h3-4,7-9,12,23,27-28H,5-6,10-11,22H2,1-2H3,(H,24,25)
InChIKeyMEXOBPUBJDYFRM-UHFFFAOYSA-N
XLogP2.26
TPSA106.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide?
The IUPAC name of N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide (CID 137068849) is N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide is CC(C)c1cc(/C(=N/c2ccc(CN3CCNC3)c(F)c2)NN)c(O)cc1O.
What is the InChIKey of N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide?
The InChIKey is MEXOBPUBJDYFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-12(2)15-8-16(19(28)9-18(15)27)20(25-22)24-14-4-3-13(17(21)7-14)10-26-6-5-23-11-26/h3-4,7-9,12,23,27-28H,5-6,10-11,22H2,1-2H3,(H,24,25).
What are the key properties of N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide?
N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide has a molecular weight of 387.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[3-fluoro-4-(imidazolidin-1-ylmethyl)phenyl]-2,4-dihydroxy-5-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 137068849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).