7-(4-bromo-2-carbamoylanilino)heptanoic acid

C14H19BrN2O3 — CID 114889974

IUPAC7-(4-bromo-2-carbamoylanilino)heptanoic acid
SMILESNC(=O)c1cc(Br)ccc1NCCCCCCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c15-10-6-7-12(11(9-10)14(16)20)17-8-4-2-1-3-5-13(18)19/h6-7,9,17H,1-5,8H2,(H2,16,20)(H,18,19)
InChIKeyKOMXMYRFFIIRFS-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.99
Rot. Bonds9

About 7-(4-bromo-2-carbamoylanilino)heptanoic acid

7-(4-bromo-2-carbamoylanilino)heptanoic acid (PubChem CID 114889974) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 7-(4-bromo-2-carbamoylanilino)heptanoic acid.

Molecular Properties

Compound Name7-(4-bromo-2-carbamoylanilino)heptanoic acid
PubChem CID114889974
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name7-(4-bromo-2-carbamoylanilino)heptanoic acid
SMILESNC(=O)c1cc(Br)ccc1NCCCCCCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c15-10-6-7-12(11(9-10)14(16)20)17-8-4-2-1-3-5-13(18)19/h6-7,9,17H,1-5,8H2,(H2,16,20)(H,18,19)
InChIKeyKOMXMYRFFIIRFS-UHFFFAOYSA-N
XLogP2.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropylamino)-5-bromobenzamide
CID 114893923
6-(2-bromo-4-carbamoylanilino)hexanoic acid
CID 82796914
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
2-[2-(4-aminophenyl)ethylamino]-5-bromobenzamide
CID 114893954
3-(2-carbamoyl-4-chloroanilino)propanoic acid
CID 62492779
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
7-[(5-bromo-2-pyridinyl)amino]heptanoic acid
CID 24701669
5-bromo-2-(butanoylamino)benzamide
CID 12989236
6-[(5-bromo-2-pyridinyl)amino]hexanoic acid
CID 24704054
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
5-bromo-2-[(2-chloroacetyl)amino]benzamide
CID 12031979

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2-carbamoylanilino)heptanoic acid?
The IUPAC name of 7-(4-bromo-2-carbamoylanilino)heptanoic acid (CID 114889974) is 7-(4-bromo-2-carbamoylanilino)heptanoic acid.
What is the SMILES notation for 7-(4-bromo-2-carbamoylanilino)heptanoic acid?
The canonical SMILES for 7-(4-bromo-2-carbamoylanilino)heptanoic acid is NC(=O)c1cc(Br)ccc1NCCCCCCC(=O)O.
What is the InChIKey of 7-(4-bromo-2-carbamoylanilino)heptanoic acid?
The InChIKey is KOMXMYRFFIIRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-10-6-7-12(11(9-10)14(16)20)17-8-4-2-1-3-5-13(18)19/h6-7,9,17H,1-5,8H2,(H2,16,20)(H,18,19).
What are the key properties of 7-(4-bromo-2-carbamoylanilino)heptanoic acid?
7-(4-bromo-2-carbamoylanilino)heptanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2-carbamoylanilino)heptanoic acid is sourced from PubChem (CID 114889974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).