4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide

C14H20BrN3O2 — CID 47322695

IUPAC4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
SMILESCCCCNC(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3O2/c1-2-3-8-17-14(20)18-10-9-16-13(19)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,16,19)(H2,17,18,20)
InChIKeyAPQZZQNFAJEUGZ-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.28
Rot. Bonds7

About 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide

4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide (PubChem CID 47322695) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
PubChem CID47322695
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
SMILESCCCCNC(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3O2/c1-2-3-8-17-14(20)18-10-9-16-13(19)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,16,19)(H2,17,18,20)
InChIKeyAPQZZQNFAJEUGZ-UHFFFAOYSA-N
XLogP2.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-bromo-N-(3-methylsulfanylpropyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide (CID 47322695) is 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide is CCCCNC(=O)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide?
The InChIKey is APQZZQNFAJEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-3-8-17-14(20)18-10-9-16-13(19)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,16,19)(H2,17,18,20).
What are the key properties of 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide?
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide has a molecular weight of 342.24 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide is sourced from PubChem (CID 47322695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).