methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate

C23H28N4O5 — CID 55620651

IUPACmethyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCCN2CCN(C)CC2c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5/c1-25-11-12-26(21(16-25)17-7-4-3-5-8-17)10-6-9-24-22(28)18-13-19(23(29)32-2)15-20(14-18)27(30)31/h3-5,7-8,13-15,21H,6,9-12,16H2,1-2H3,(H,24,28)
InChIKeyMUGQZURWNYRHBR-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.49
Rot. Bonds8

About methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate

methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate (PubChem CID 55620651) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate
PubChem CID55620651
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Namemethyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCCN2CCN(C)CC2c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5/c1-25-11-12-26(21(16-25)17-7-4-3-5-8-17)10-6-9-24-22(28)18-13-19(23(29)32-2)15-20(14-18)27(30)31/h3-5,7-8,13-15,21H,6,9-12,16H2,1-2H3,(H,24,28)
InChIKeyMUGQZURWNYRHBR-UHFFFAOYSA-N
XLogP2.49
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(methylamino)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-nitrobenzamide
CID 37295705
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide
CID 55620797
2-(2-methoxyphenyl)-N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]acetamide
CID 37295525
methyl 4-(4-methyl-2-phenylpiperazin-1-yl)butanoate
CID 43377701
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide
CID 55620780
2-ethoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 55620653
(2R)-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-2-phenylbutanamide
CID 124813932
3-ethoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-4-(pyridin-4-ylmethoxy)benzamide
CID 55620577
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
CID 42956517
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 166205908
5-(4-methyl-2-phenylpiperazin-1-yl)pentan-1-ol
CID 62227844

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate (CID 55620651) is methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCCCN2CCN(C)CC2c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate?
The InChIKey is MUGQZURWNYRHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-25-11-12-26(21(16-25)17-7-4-3-5-8-17)10-6-9-24-22(28)18-13-19(23(29)32-2)15-20(14-18)27(30)31/h3-5,7-8,13-15,21H,6,9-12,16H2,1-2H3,(H,24,28).
What are the key properties of methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate?
methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate has a molecular weight of 440.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-methyl-2-phenylpiperazin-1-yl)propylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 55620651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).