3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid

C18H25BrN2O5 — CID 91885494

IUPAC3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid
SMILESCC(C)(C)NCCCNC(=O)c1cccc(Br)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H21BrN2O.C4H4O4/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11;5-3(6)1-2-4(7)8/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWCAATDGMINWXPJ-BTJKTKAUSA-N
MW429.31 g/mol
LogP2.67
Rot. Bonds7

About 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid

3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid (PubChem CID 91885494) has the molecular formula C18H25BrN2O5 and a molecular weight of 429.31 g/mol. Its IUPAC name is 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid
PubChem CID91885494
Molecular FormulaC18H25BrN2O5
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid
SMILESCC(C)(C)NCCCNC(=O)c1cccc(Br)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H21BrN2O.C4H4O4/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11;5-3(6)1-2-4(7)8/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWCAATDGMINWXPJ-BTJKTKAUSA-N
XLogP2.67
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-dodecylbenzamide
CID 603918
3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid
CID 170434918
3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide
CID 170434919
N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide
CID 119312115
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
4-bromo-N-[3-[(3-bromobenzoyl)amino]propyl]-3-fluorobenzamide
CID 60622543
3-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802899
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide
CID 119763919
N-[3-(2-aminopentanoylamino)propyl]-3-bromobenzamide;hydrochloride
CID 119312108
3-tert-butyl-N-[2-(tert-butylamino)ethyl]benzamide
CID 134167211

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid?
The IUPAC name of 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid (CID 91885494) is 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid is CC(C)(C)NCCCNC(=O)c1cccc(Br)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid?
The InChIKey is WCAATDGMINWXPJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H21BrN2O.C4H4O4/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11;5-3(6)1-2-4(7)8/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid?
3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid has a molecular weight of 429.31 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 91885494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).