2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride

C27H34BrClN2O10 — CID 67783069

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCC.Cl.O=C(O)c1cccc(-c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C16H10O8.C7H13BrN2O2.C4H10.ClH/c17-13(18)9-5-1-3-7(11(9)15(21)22)8-4-2-6-10(14(19)20)12(8)16(23)24;1-3-7(8,4-2)5(11)10-6(9)12;1-3-4-2;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);3-4H2,1-2H3,(H3,9,10,11,12);3-4H2,1-2H3;1H
InChIKeyITUOLWRWXQQIPK-UHFFFAOYSA-N
MW661.93 g/mol
LogP5.51
Rot. Bonds9

About 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride

2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride (PubChem CID 67783069) has the molecular formula C27H34BrClN2O10 and a molecular weight of 661.93 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride
PubChem CID67783069
Molecular FormulaC27H34BrClN2O10
Molecular Weight661.93 g/mol
Exact Mass660.11
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCCC.Cl.O=C(O)c1cccc(-c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C16H10O8.C7H13BrN2O2.C4H10.ClH/c17-13(18)9-5-1-3-7(11(9)15(21)22)8-4-2-6-10(14(19)20)12(8)16(23)24;1-3-7(8,4-2)5(11)10-6(9)12;1-3-4-2;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);3-4H2,1-2H3,(H3,9,10,11,12);3-4H2,1-2H3;1H
InChIKeyITUOLWRWXQQIPK-UHFFFAOYSA-N
XLogP5.51
TPSA221.39 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.93
LogP ≤ 55.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-carbamoyl-2-ethylbutanamide;N,N-dimethyl-2,2-diphenylacetamide
CID 66811490
2-carbamoyl-3-phenylbenzoic acid;ethanamine
CID 175433924
hexan-1-ol;3-phenylphthalic acid
CID 175451457
3-phenylphthalic acid;dihydrobromide
CID 67683459
3-(4-aminophenyl)phthalic acid
CID 150193527
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
anthracene;3-phenylphthalic acid
CID 161382372
3-(4-hydroxyphenyl)phthalic acid
CID 45486596
3-ethylphthalic acid;propyl 2-hydroxyacetate
CID 158831271
4-(4-carboxybenzoyl)benzoic acid;3-phenylphthalic acid
CID 175394432
3-butyl-2-carbamoylbenzoic acid
CID 20544630
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride (CID 67783069) is 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride is CCC(Br)(CC)C(=O)NC(N)=O.CCCC.Cl.O=C(O)c1cccc(-c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride?
The InChIKey is ITUOLWRWXQQIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O8.C7H13BrN2O2.C4H10.ClH/c17-13(18)9-5-1-3-7(11(9)15(21)22)8-4-2-6-10(14(19)20)12(8)16(23)24;1-3-7(8,4-2)5(11)10-6(9)12;1-3-4-2;/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);3-4H2,1-2H3,(H3,9,10,11,12);3-4H2,1-2H3;1H.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride?
2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride has a molecular weight of 661.93 g/mol, XLogP of 5.51, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride is sourced from PubChem (CID 67783069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).