N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide

C25H25ClN4O3 — CID 17111905

IUPACN-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H25ClN4O3/c1-18-16-19(6-11-24(18)30(32)33)25(31)27-21-7-9-22(10-8-21)29-14-12-28(13-15-29)17-20-4-2-3-5-23(20)26/h2-11,16H,12-15,17H2,1H3,(H,27,31)
InChIKeySRVSZXLVELRBNY-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.13
Rot. Bonds6

About N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide

N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 17111905) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide
PubChem CID17111905
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC NameN-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H25ClN4O3/c1-18-16-19(6-11-24(18)30(32)33)25(31)27-21-7-9-22(10-8-21)29-14-12-28(13-15-29)17-20-4-2-3-5-23(20)26/h2-11,16H,12-15,17H2,1H3,(H,27,31)
InChIKeySRVSZXLVELRBNY-UHFFFAOYSA-N
XLogP5.13
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.13
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

4-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 4520731
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17318084
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 2084128
4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 2959388
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17116356
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 2943783
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7584549
4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 46817628
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide
CID 17116309

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide (CID 17111905) is N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is SRVSZXLVELRBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-18-16-19(6-11-24(18)30(32)33)25(31)27-21-7-9-22(10-8-21)29-14-12-28(13-15-29)17-20-4-2-3-5-23(20)26/h2-11,16H,12-15,17H2,1H3,(H,27,31).
What are the key properties of N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide?
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 464.95 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 17111905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).