acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide

C23H31N3O6 — CID 166631428

IUPACacetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(OCCCCCCNC(=O)c2c(C)cc(O)cc2O)cc1
InChIInChI=1S/C21H27N3O4.C2H4O2/c1-14-12-16(25)13-18(26)19(14)21(27)24-10-4-2-3-5-11-28-17-8-6-15(7-9-17)20(22)23;1-2(3)4/h6-9,12-13,25-26H,2-5,10-11H2,1H3,(H3,22,23)(H,24,27);1H3,(H,3,4)
InChIKeyXQXAUITYRSRANL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.15
Rot. Bonds10

About acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide

acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide (PubChem CID 166631428) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide.

Molecular Properties

Compound Nameacetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide
PubChem CID166631428
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nameacetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(OCCCCCCNC(=O)c2c(C)cc(O)cc2O)cc1
InChIInChI=1S/C21H27N3O4.C2H4O2/c1-14-12-16(25)13-18(26)19(14)21(27)24-10-4-2-3-5-11-28-17-8-6-15(7-9-17)20(22)23;1-2(3)4/h6-9,12-13,25-26H,2-5,10-11H2,1H3,(H3,22,23)(H,24,27);1H3,(H,3,4)
InChIKeyXQXAUITYRSRANL-UHFFFAOYSA-N
XLogP3.15
TPSA165.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 53.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide
CID 166634440
N-[12-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenoxy]dodecyl]-2,4-dihydroxy-6-methylbenzamide
CID 166625646
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
N-[6-[(4-carbamimidoylbenzoyl)amino]hexyl]-4-ethanimidoylbenzamide
CID 142215652
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
4-octoxybenzenecarboximidamide
CID 3302492
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide
CID 158279595

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide?
The IUPAC name of acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide (CID 166631428) is acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide.
What is the SMILES notation for acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide?
The canonical SMILES for acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide is CC(=O)O.[H]/N=C(\N)c1ccc(OCCCCCCNC(=O)c2c(C)cc(O)cc2O)cc1.
What is the InChIKey of acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide?
The InChIKey is XQXAUITYRSRANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4.C2H4O2/c1-14-12-16(25)13-18(26)19(14)21(27)24-10-4-2-3-5-11-28-17-8-6-15(7-9-17)20(22)23;1-2(3)4/h6-9,12-13,25-26H,2-5,10-11H2,1H3,(H3,22,23)(H,24,27);1H3,(H,3,4).
What are the key properties of acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide?
acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide has a molecular weight of 445.52 g/mol, XLogP of 3.15, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide is sourced from PubChem (CID 166631428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).