2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide

C18H20ClN5O3 — CID 133465660

IUPAC2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc(Cl)cn2)CC1
InChIInChI=1S/C18H20ClN5O3/c1-20-18(25)16-10-15(24(26)27)4-5-17(16)23-8-6-22(7-9-23)12-14-3-2-13(19)11-21-14/h2-5,10-11H,6-9,12H2,1H3,(H,20,25)
InChIKeyAYBZKABGZTXHJM-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.33
Rot. Bonds5

About 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide

2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide (PubChem CID 133465660) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
PubChem CID133465660
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc(Cl)cn2)CC1
InChIInChI=1S/C18H20ClN5O3/c1-20-18(25)16-10-15(24(26)27)4-5-17(16)23-8-6-22(7-9-23)12-14-3-2-13(19)11-21-14/h2-5,10-11H,6-9,12H2,1H3,(H,20,25)
InChIKeyAYBZKABGZTXHJM-UHFFFAOYSA-N
XLogP2.33
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020776
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
CID 133499059
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25337168
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 166233068
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
CID 87021183

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide (CID 133465660) is 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc(Cl)cn2)CC1.
What is the InChIKey of 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is AYBZKABGZTXHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-20-18(25)16-10-15(24(26)27)4-5-17(16)23-8-6-22(7-9-23)12-14-3-2-13(19)11-21-14/h2-5,10-11H,6-9,12H2,1H3,(H,20,25).
What are the key properties of 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide?
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 389.84 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 133465660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).