acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide

C29H43N3O6 — CID 166634440

IUPACacetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(OCCCCCCCCCCCCNC(=O)c2c(C)cc(O)cc2O)cc1
InChIInChI=1S/C27H39N3O4.C2H4O2/c1-20-18-22(31)19-24(32)25(20)27(33)30-16-10-8-6-4-2-3-5-7-9-11-17-34-23-14-12-21(13-15-23)26(28)29;1-2(3)4/h12-15,18-19,31-32H,2-11,16-17H2,1H3,(H3,28,29)(H,30,33);1H3,(H,3,4)
InChIKeyUDPYXCUVCSSGDY-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.49
Rot. Bonds16

About acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide

acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide (PubChem CID 166634440) has the molecular formula C29H43N3O6 and a molecular weight of 529.68 g/mol. Its IUPAC name is acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide.

Molecular Properties

Compound Nameacetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide
PubChem CID166634440
Molecular FormulaC29H43N3O6
Molecular Weight529.68 g/mol
Exact Mass529.32
IUPAC Nameacetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(OCCCCCCCCCCCCNC(=O)c2c(C)cc(O)cc2O)cc1
InChIInChI=1S/C27H39N3O4.C2H4O2/c1-20-18-22(31)19-24(32)25(20)27(33)30-16-10-8-6-4-2-3-5-7-9-11-17-34-23-14-12-21(13-15-23)26(28)29;1-2(3)4/h12-15,18-19,31-32H,2-11,16-17H2,1H3,(H3,28,29)(H,30,33);1H3,(H,3,4)
InChIKeyUDPYXCUVCSSGDY-UHFFFAOYSA-N
XLogP5.49
TPSA165.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.49
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-[6-(4-carbamimidoylphenoxy)hexyl]-2,4-dihydroxy-6-methylbenzamide
CID 166631428
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-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide?
The IUPAC name of acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide (CID 166634440) is acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide.
What is the SMILES notation for acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide?
The canonical SMILES for acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide is CC(=O)O.[H]/N=C(\N)c1ccc(OCCCCCCCCCCCCNC(=O)c2c(C)cc(O)cc2O)cc1.
What is the InChIKey of acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide?
The InChIKey is UDPYXCUVCSSGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4.C2H4O2/c1-20-18-22(31)19-24(32)25(20)27(33)30-16-10-8-6-4-2-3-5-7-9-11-17-34-23-14-12-21(13-15-23)26(28)29;1-2(3)4/h12-15,18-19,31-32H,2-11,16-17H2,1H3,(H3,28,29)(H,30,33);1H3,(H,3,4).
What are the key properties of acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide?
acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide has a molecular weight of 529.68 g/mol, XLogP of 5.49, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[12-(4-carbamimidoylphenoxy)dodecyl]-2,4-dihydroxy-6-methylbenzamide is sourced from PubChem (CID 166634440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).