[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium

C16H25BrN3O2+ — CID 8643776

IUPAC[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium
SMILESCCCCNC(=O)NC(=O)C[NH2+][C@@H](CC)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O2/c1-3-5-10-18-16(22)20-15(21)11-19-14(4-2)12-6-8-13(17)9-7-12/h6-9,14,19H,3-5,10-11H2,1-2H3,(H2,18,20,21,22)/p+1/t14-/m0/s1
InChIKeyJTKIUXHARLJEIG-AWEZNQCLSA-O
MW371.30 g/mol
LogP2.09
Rot. Bonds8

About [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium

[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium (PubChem CID 8643776) has the molecular formula C16H25BrN3O2+ and a molecular weight of 371.30 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium
PubChem CID8643776
Molecular FormulaC16H25BrN3O2+
Molecular Weight371.30 g/mol
Exact Mass370.11
IUPAC Name[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium
SMILESCCCCNC(=O)NC(=O)C[NH2+][C@@H](CC)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O2/c1-3-5-10-18-16(22)20-15(21)11-19-14(4-2)12-6-8-13(17)9-7-12/h6-9,14,19H,3-5,10-11H2,1-2H3,(H2,18,20,21,22)/p+1/t14-/m0/s1
InChIKeyJTKIUXHARLJEIG-AWEZNQCLSA-O
XLogP2.09
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.09
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

[(1R)-1-(4-bromophenyl)propyl]-[2-(ethylcarbamoylamino)-2-oxoethyl]azanium
CID 9263277
[(1R)-1-(4-bromophenyl)propyl]-[2-(2,6-diethylanilino)-2-oxoethyl]azanium
CID 9263599
[(1R)-1-(4-bromophenyl)propyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9263642
[(1R)-1-(4-bromophenyl)propyl]-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263413
[(1S)-1-(4-bromophenyl)propyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9263737
[2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8830996
[(1R)-1-(4-bromophenyl)propyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]azanium
CID 9263710
[(1R)-1-(4-bromophenyl)propyl]-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]azanium
CID 8643284
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium
CID 9263624
[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710771
[(1S)-1-(4-bromophenyl)propyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9263465

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium (CID 8643776) is [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium is CCCCNC(=O)NC(=O)C[NH2+][C@@H](CC)c1ccc(Br)cc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium?
The InChIKey is JTKIUXHARLJEIG-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H24BrN3O2/c1-3-5-10-18-16(22)20-15(21)11-19-14(4-2)12-6-8-13(17)9-7-12/h6-9,14,19H,3-5,10-11H2,1-2H3,(H2,18,20,21,22)/p+1/t14-/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium?
[(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium has a molecular weight of 371.30 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)propyl]-[2-(butylcarbamoylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8643776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).