3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate

C27H35F2N3O6 — CID 142307622

IUPAC3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
SMILESCC(=O)Nc1cccc(C(N)=O)c1.CC(C)(C)OC(=O)NCCCCCC(=O)COc1c(F)cccc1F
InChIInChI=1S/C18H25F2NO4.C9H10N2O2/c1-18(2,3)25-17(23)21-11-6-4-5-8-13(22)12-24-16-14(19)9-7-10-15(16)20;1-6(12)11-8-4-2-3-7(5-8)9(10)13/h7,9-10H,4-6,8,11-12H2,1-3H3,(H,21,23);2-5H,1H3,(H2,10,13)(H,11,12)
InChIKeyBWPCHFXTVULQTJ-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.74
Rot. Bonds11

About 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate

3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate (PubChem CID 142307622) has the molecular formula C27H35F2N3O6 and a molecular weight of 535.59 g/mol. Its IUPAC name is 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate.

Molecular Properties

Compound Name3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
PubChem CID142307622
Molecular FormulaC27H35F2N3O6
Molecular Weight535.59 g/mol
Exact Mass535.25
IUPAC Name3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
SMILESCC(=O)Nc1cccc(C(N)=O)c1.CC(C)(C)OC(=O)NCCCCCC(=O)COc1c(F)cccc1F
InChIInChI=1S/C18H25F2NO4.C9H10N2O2/c1-18(2,3)25-17(23)21-11-6-4-5-8-13(22)12-24-16-14(19)9-7-10-15(16)20;1-6(12)11-8-4-2-3-7(5-8)9(10)13/h7,9-10H,4-6,8,11-12H2,1-3H3,(H,21,23);2-5H,1H3,(H2,10,13)(H,11,12)
InChIKeyBWPCHFXTVULQTJ-UHFFFAOYSA-N
XLogP4.74
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2-fluoro-6-iodophenoxy)butyl]carbamate
CID 175686691
benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
CID 19996313
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949061
tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate
CID 142307522
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949188
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[2-(3-carbamoylphenyl)ethyl]carbamate
CID 137389832
3-acetamido-N-(3-aminopropyl)benzamide
CID 82335696
tert-butyl N-[5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356503
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356549
3-[[(2S)-1-(2,6-difluorophenoxy)propan-2-yl]carbamoylamino]benzamide
CID 139015959

Frequently Asked Questions

What is the IUPAC name of 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate?
The IUPAC name of 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate (CID 142307622) is 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate.
What is the SMILES notation for 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate?
The canonical SMILES for 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate is CC(=O)Nc1cccc(C(N)=O)c1.CC(C)(C)OC(=O)NCCCCCC(=O)COc1c(F)cccc1F.
What is the InChIKey of 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate?
The InChIKey is BWPCHFXTVULQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO4.C9H10N2O2/c1-18(2,3)25-17(23)21-11-6-4-5-8-13(22)12-24-16-14(19)9-7-10-15(16)20;1-6(12)11-8-4-2-3-7(5-8)9(10)13/h7,9-10H,4-6,8,11-12H2,1-3H3,(H,21,23);2-5H,1H3,(H2,10,13)(H,11,12).
What are the key properties of 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate?
3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate has a molecular weight of 535.59 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate is sourced from PubChem (CID 142307622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).