N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide

C19H21BrN4O3 — CID 3957951

IUPACN-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21BrN4O3/c1-14(19(25)21-16-4-2-15(20)3-5-16)22-10-12-23(13-11-22)17-6-8-18(9-7-17)24(26)27/h2-9,14H,10-13H2,1H3,(H,21,25)
InChIKeyMPGKGSOQFJYAHQ-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.51
Rot. Bonds5

About N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide

N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (PubChem CID 3957951) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
PubChem CID3957951
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC NameN-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21BrN4O3/c1-14(19(25)21-16-4-2-15(20)3-5-16)22-10-12-23(13-11-22)17-6-8-18(9-7-17)24(26)27/h2-9,14H,10-13H2,1H3,(H,21,25)
InChIKeyMPGKGSOQFJYAHQ-UHFFFAOYSA-N
XLogP3.51
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27172955
(2S)-N-(4-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 2096677
N-(4-bromophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 4264771
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)propanamide
CID 18284057
(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 31629845
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
N-naphthalen-1-yl-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 4824587
(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-nitrophenyl)propanamide
CID 25401165
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 26299527

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (CID 3957951) is N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is CC(C(=O)Nc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The InChIKey is MPGKGSOQFJYAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-14(19(25)21-16-4-2-15(20)3-5-16)22-10-12-23(13-11-22)17-6-8-18(9-7-17)24(26)27/h2-9,14H,10-13H2,1H3,(H,21,25).
What are the key properties of N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide has a molecular weight of 433.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 3957951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).