N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide

C15H15BrN2O2 — CID 27164187

IUPACN-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC[C@H](NC(=O)c1cc[n+]([O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-14(11-3-5-13(16)6-4-11)17-15(19)12-7-9-18(20)10-8-12/h3-10,14H,2H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyQTENYDARLFWXLN-AWEZNQCLSA-N
MW335.20 g/mol
LogP2.96
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 27164187) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID27164187
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCC[C@H](NC(=O)c1cc[n+]([O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-14(11-3-5-13(16)6-4-11)17-15(19)12-7-9-18(20)10-8-12/h3-10,14H,2H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyQTENYDARLFWXLN-AWEZNQCLSA-N
XLogP2.96
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
N-[(1S)-1-(4-bromophenyl)propyl]benzamide
CID 26776311
3,5-dibromo-N-[1-(4-bromophenyl)propyl]benzamide
CID 107980228
N-[1-(4-bromophenyl)propyl]-4-(dimethylamino)benzamide
CID 43011620
N-[1-(4-bromophenyl)propyl]thiophene-3-carboxamide
CID 43022770
4-acetyl-N-[1-(4-bromophenyl)propyl]-1H-pyrrole-2-carboxamide
CID 46415953
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
2-bromo-N-[1-(4-bromophenyl)propyl]-4-fluorobenzamide
CID 60666299
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471
N-(1-phenylpropyl)-4-propan-2-ylbenzamide
CID 17327920

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 27164187) is N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide is CC[C@H](NC(=O)c1cc[n+]([O-])cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is QTENYDARLFWXLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-14(11-3-5-13(16)6-4-11)17-15(19)12-7-9-18(20)10-8-12/h3-10,14H,2H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 335.20 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 27164187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).