benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium

C18H22BrN2O+ — CID 9049338

IUPACbenzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium
SMILESC[NH+](CCCNC(=O)c1ccc(Br)cc1)Cc1ccccc1
InChIInChI=1S/C18H21BrN2O/c1-21(14-15-6-3-2-4-7-15)13-5-12-20-18(22)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14H2,1H3,(H,20,22)/p+1
InChIKeyWWEAHUHMEHELLH-UHFFFAOYSA-O
MW362.29 g/mol
LogP2.28
Rot. Bonds7

About benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium

benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium (PubChem CID 9049338) has the molecular formula C18H22BrN2O+ and a molecular weight of 362.29 g/mol. Its IUPAC name is benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium
PubChem CID9049338
Molecular FormulaC18H22BrN2O+
Molecular Weight362.29 g/mol
Exact Mass361.09
IUPAC Namebenzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium
SMILESC[NH+](CCCNC(=O)c1ccc(Br)cc1)Cc1ccccc1
InChIInChI=1S/C18H21BrN2O/c1-21(14-15-6-3-2-4-7-15)13-5-12-20-18(22)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14H2,1H3,(H,20,22)/p+1
InChIKeyWWEAHUHMEHELLH-UHFFFAOYSA-O
XLogP2.28
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide
CID 118607477
3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium
CID 2164611
4-bromo-N-pentylbenzamide
CID 4167913
4-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802898
4-bromo-N-hexadecylbenzamide
CID 54791037
4-bromo-N-[3-oxo-3-[2-(2-phenylacetyl)hydrazinyl]propyl]benzamide
CID 24637598
benzyl-methyl-[3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propyl]azanium
CID 9049370
4-bromo-N-(3-methylsulfanylpropyl)benzamide
CID 63959814
4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285440
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
diethyl-[3-[(4-phenylbenzoyl)amino]propyl]azanium
CID 7029075
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium?
The IUPAC name of benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium (CID 9049338) is benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium.
What is the SMILES notation for benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium?
The canonical SMILES for benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium is C[NH+](CCCNC(=O)c1ccc(Br)cc1)Cc1ccccc1.
What is the InChIKey of benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium?
The InChIKey is WWEAHUHMEHELLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21BrN2O/c1-21(14-15-6-3-2-4-7-15)13-5-12-20-18(22)16-8-10-17(19)11-9-16/h2-4,6-11H,5,12-14H2,1H3,(H,20,22)/p+1.
What are the key properties of benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium?
benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium has a molecular weight of 362.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium is sourced from PubChem (CID 9049338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).