2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide

C14H18Br2N2O5 — CID 21423279

IUPAC2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide
SMILESCOc1cc(NC(=O)NC(=O)C(Br)C(C)Br)cc(OC)c1OC
InChIInChI=1S/C14H18Br2N2O5/c1-7(15)11(16)13(19)18-14(20)17-8-5-9(21-2)12(23-4)10(6-8)22-3/h5-7,11H,1-4H3,(H2,17,18,19,20)
InChIKeySCMODZAQYLDPSL-UHFFFAOYSA-N
MW454.12 g/mol
LogP2.91
Rot. Bonds6

About 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide

2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide (PubChem CID 21423279) has the molecular formula C14H18Br2N2O5 and a molecular weight of 454.12 g/mol. Its IUPAC name is 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide.

Molecular Properties

Compound Name2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide
PubChem CID21423279
Molecular FormulaC14H18Br2N2O5
Molecular Weight454.12 g/mol
Exact Mass451.96
IUPAC Name2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide
SMILESCOc1cc(NC(=O)NC(=O)C(Br)C(C)Br)cc(OC)c1OC
InChIInChI=1S/C14H18Br2N2O5/c1-7(15)11(16)13(19)18-14(20)17-8-5-9(21-2)12(23-4)10(6-8)22-3/h5-7,11H,1-4H3,(H2,17,18,19,20)
InChIKeySCMODZAQYLDPSL-UHFFFAOYSA-N
XLogP2.91
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.12
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
2-amino-N-[(3,4,5-trimethoxyphenyl)carbamoyl]benzamide
CID 108866717
3-amino-2-methoxy-N-(3,4,5-trimethoxyphenyl)propanamide
CID 106111011
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
2-amino-4-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 24710340
1-pentyl-3-(3,4,5-trimethoxyphenyl)urea
CID 51290149
1-[1-(4-methylphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 87008929
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide
CID 82860607
1-(2-bromo-4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866764
N-(tert-butylcarbamoyl)-2-(3,4,5-trimethoxyanilino)propanamide
CID 46666987
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide?
The IUPAC name of 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide (CID 21423279) is 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide.
What is the SMILES notation for 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide?
The canonical SMILES for 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide is COc1cc(NC(=O)NC(=O)C(Br)C(C)Br)cc(OC)c1OC.
What is the InChIKey of 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide?
The InChIKey is SCMODZAQYLDPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O5/c1-7(15)11(16)13(19)18-14(20)17-8-5-9(21-2)12(23-4)10(6-8)22-3/h5-7,11H,1-4H3,(H2,17,18,19,20).
What are the key properties of 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide?
2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide has a molecular weight of 454.12 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-N-[(3,4,5-trimethoxyphenyl)carbamoyl]butanamide is sourced from PubChem (CID 21423279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).