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

C13H16BrN3O2 — CID 47322636

IUPAC4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C13H16BrN3O2/c14-10-3-1-9(2-4-10)12(18)15-7-8-16-13(19)17-11-5-6-11/h1-4,11H,5-8H2,(H,15,18)(H2,16,17,19)
InChIKeyIBYZLQGZNZQYCN-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.64
Rot. Bonds5

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

4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide (PubChem CID 47322636) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide
PubChem CID47322636
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide
SMILESO=C(NCCNC(=O)c1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C13H16BrN3O2/c14-10-3-1-9(2-4-10)12(18)15-7-8-16-13(19)17-11-5-6-11/h1-4,11H,5-8H2,(H,15,18)(H2,16,17,19)
InChIKeyIBYZLQGZNZQYCN-UHFFFAOYSA-N
XLogP1.64
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.64
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

4-bromo-N-[3-(cyclooctylamino)-3-oxopropyl]benzamide
CID 24635141
4-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 47098981
4-bromo-N-(4-bromocyclohexyl)benzamide
CID 114309063
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
4-bromo-N-cyclooctylbenzamide
CID 902872
4-bromo-N-cycloheptylbenzamide
CID 2843132
4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110959290
1-[2-(4-bromophenyl)ethyl]-3-cyclopentylurea
CID 110775638
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574591
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364173
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
1-[2-(4-bromophenyl)-2-hydroxypropyl]-3-cyclopropylurea
CID 110309093

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide (CID 47322636) is 4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide is O=C(NCCNC(=O)c1ccc(Br)cc1)NC1CC1.
What is the InChIKey of 4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide?
The InChIKey is IBYZLQGZNZQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-10-3-1-9(2-4-10)12(18)15-7-8-16-13(19)17-11-5-6-11/h1-4,11H,5-8H2,(H,15,18)(H2,16,17,19).
What are the key properties of 4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide?
4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide has a molecular weight of 326.19 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(cyclopropylcarbamoylamino)ethyl]benzamide is sourced from PubChem (CID 47322636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).