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

C20H24N4O3 — CID 31629845

IUPAC(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESCc1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H24N4O3/c1-15-5-3-4-6-19(15)21-20(25)16(2)22-11-13-23(14-12-22)17-7-9-18(10-8-17)24(26)27/h3-10,16H,11-14H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyKWYSJRCBHHZDCP-INIZCTEOSA-N
MW368.44 g/mol
LogP3.05
Rot. Bonds5

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

(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (PubChem CID 31629845) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
PubChem CID31629845
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESCc1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H24N4O3/c1-15-5-3-4-6-19(15)21-20(25)16(2)22-11-13-23(14-12-22)17-7-9-18(10-8-17)24(26)27/h3-10,16H,11-14H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyKWYSJRCBHHZDCP-INIZCTEOSA-N
XLogP3.05
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.05
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

N-naphthalen-1-yl-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 4824587
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 42913625
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 51167971
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 3957951
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 51168008
(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 7390087
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
2-(4-acetylpiperazin-1-yl)-N-(2-methylphenyl)propanamide
CID 51167865
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27172955
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 46558770

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (CID 31629845) is (2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is Cc1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The InChIKey is KWYSJRCBHHZDCP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15-5-3-4-6-19(15)21-20(25)16(2)22-11-13-23(14-12-22)17-7-9-18(10-8-17)24(26)27/h3-10,16H,11-14H2,1-2H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide has a molecular weight of 368.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 31629845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).