2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid

C16H22N4O5S — CID 15564364

IUPAC2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid
SMILESNC(N)=NCC(O)CN(c1ccccc1)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C16H20N4O.H2O4S/c17-16(18)19-11-15(21)12-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10,15,21H,11-12H2,(H4,17,18,19);(H2,1,2,3,4)
InChIKeyKQDGUDPMUPUGLL-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.81
Rot. Bonds6

About 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid

2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid (PubChem CID 15564364) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid
PubChem CID15564364
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid
SMILESNC(N)=NCC(O)CN(c1ccccc1)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C16H20N4O.H2O4S/c17-16(18)19-11-15(21)12-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10,15,21H,11-12H2,(H4,17,18,19);(H2,1,2,3,4)
InChIKeyKQDGUDPMUPUGLL-UHFFFAOYSA-N
XLogP0.81
TPSA162.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-(N-phenylanilino)propyl]azanium
CID 7337949
2-[2-(N-phenylanilino)ethyl]guanidine sulfate
CID 6366867
3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid
CID 87622109
[(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-methylazanium
CID 7219591
[(2S)-2-hydroxy-3-(N-phenylanilino)propyl]-dimethyl-propan-2-ylazanium
CID 800954
1-(N-phenylanilino)-3-propan-2-yloxypropan-2-ol
CID 53355364
N-(2,2-difluoroethyl)-N-phenylaniline
CID 10399080
diethyl 2-[(N-phenylanilino)methyl]butanedioate
CID 122382520
2-(pyridin-2-ylmethyl)guanidine;sulfuric acid
CID 13371455
1-amino-2-[4-(2-amino-2-hydroxyethyl)phenyl]ethanol;sulfuric acid
CID 70151097
bis(N,N-diethylaniline);sulfuric acid;hydrate
CID 174461445
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid?
The IUPAC name of 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid (CID 15564364) is 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid.
What is the SMILES notation for 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid?
The canonical SMILES for 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid is NC(N)=NCC(O)CN(c1ccccc1)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid?
The InChIKey is KQDGUDPMUPUGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.H2O4S/c17-16(18)19-11-15(21)12-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10,15,21H,11-12H2,(H4,17,18,19);(H2,1,2,3,4).
What are the key properties of 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid?
2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid has a molecular weight of 382.44 g/mol, XLogP of 0.81, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid is sourced from PubChem (CID 15564364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).