4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide

C23H25N5O5 — CID 55413491

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O5/c1-3-10-24-23(31)18-6-4-5-7-19(18)25-22(30)17-8-9-20(21(15-17)28(32)33)27-13-11-26(12-14-27)16(2)29/h3-9,15H,1,10-14H2,2H3,(H,24,31)(H,25,30)
InChIKeySRWQCVGQOBICNO-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.43
Rot. Bonds7

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide (PubChem CID 55413491) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
PubChem CID55413491
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25N5O5/c1-3-10-24-23(31)18-6-4-5-7-19(18)25-22(30)17-8-9-20(21(15-17)28(32)33)27-13-11-26(12-14-27)16(2)29/h3-9,15H,1,10-14H2,2H3,(H,24,31)(H,25,30)
InChIKeySRWQCVGQOBICNO-UHFFFAOYSA-N
XLogP2.43
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 46542037
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
2-[2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]phenyl]acetic acid
CID 119353096
N-[2-(prop-2-enylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 9245587
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17177066
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide (CID 55413491) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide is C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
The InChIKey is SRWQCVGQOBICNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-3-10-24-23(31)18-6-4-5-7-19(18)25-22(30)17-8-9-20(21(15-17)28(32)33)27-13-11-26(12-14-27)16(2)29/h3-9,15H,1,10-14H2,2H3,(H,24,31)(H,25,30).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide has a molecular weight of 451.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[2-(prop-2-enylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 55413491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).