4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride

C22H33ClN6O4 — CID 67131863

IUPAC4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OCC(O)CNCCNCC(O)COc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H32N6O4.ClH/c23-21(24)15-1-5-19(6-2-15)31-13-17(29)11-27-9-10-28-12-18(30)14-32-20-7-3-16(4-8-20)22(25)26;/h1-8,17-18,27-30H,9-14H2,(H3,23,24)(H3,25,26);1H
InChIKeyRUJXOXDSFSSEFC-UHFFFAOYSA-N
MW481.00 g/mol
LogP0.04
Rot. Bonds15

About 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride

4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride (PubChem CID 67131863) has the molecular formula C22H33ClN6O4 and a molecular weight of 481.00 g/mol. Its IUPAC name is 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride
PubChem CID67131863
Molecular FormulaC22H33ClN6O4
Molecular Weight481.00 g/mol
Exact Mass480.23
IUPAC Name4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OCC(O)CNCCNCC(O)COc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H32N6O4.ClH/c23-21(24)15-1-5-19(6-2-15)31-13-17(29)11-27-9-10-28-12-18(30)14-32-20-7-3-16(4-8-20)22(25)26;/h1-8,17-18,27-30H,9-14H2,(H3,23,24)(H3,25,26);1H
InChIKeyRUJXOXDSFSSEFC-UHFFFAOYSA-N
XLogP0.04
TPSA182.72 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 50.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
CID 141009968
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[2-hydroxy-3-(2-methoxyethylamino)propoxy]benzamide
CID 115475945
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581077
4-[2,8,9-tris(4-carbamimidoylphenoxy)nonoxy]benzenecarboximidamide
CID 57486165
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propanamide
CID 54938576
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride (CID 67131863) is 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(OCC(O)CNCCNCC(O)COc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride?
The InChIKey is RUJXOXDSFSSEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4.ClH/c23-21(24)15-1-5-19(6-2-15)31-13-17(29)11-27-9-10-28-12-18(30)14-32-20-7-3-16(4-8-20)22(25)26;/h1-8,17-18,27-30H,9-14H2,(H3,23,24)(H3,25,26);1H.
What are the key properties of 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride?
4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride has a molecular weight of 481.00 g/mol, XLogP of 0.04, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 67131863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).