2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide

C23H26ClN5O5 — CID 37264034

IUPAC2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C23H26ClN5O5/c1-15(2)25-21(30)14-27-9-11-28(12-10-27)23(32)18-5-3-4-6-20(18)26-22(31)17-8-7-16(29(33)34)13-19(17)24/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyKHWLGWVRXCBLSU-UHFFFAOYSA-N
MW487.94 g/mol
LogP2.78
Rot. Bonds7

About 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide

2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide (PubChem CID 37264034) has the molecular formula C23H26ClN5O5 and a molecular weight of 487.94 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide
PubChem CID37264034
Molecular FormulaC23H26ClN5O5
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC Name2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C23H26ClN5O5/c1-15(2)25-21(30)14-27-9-11-28(12-10-27)23(32)18-5-3-4-6-20(18)26-22(31)17-8-7-16(29(33)34)13-19(17)24/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyKHWLGWVRXCBLSU-UHFFFAOYSA-N
XLogP2.78
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]-4-nitrobenzamide
CID 134063468
2-chloro-N-[2-(3-hydroxypiperidine-1-carbonyl)phenyl]-4-nitrobenzamide
CID 78837706
2-chloro-4-nitro-N-[2-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]benzamide
CID 24675826
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-5-nitrobenzamide
CID 4676090
2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
CID 112766127
2-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
CID 5034506
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 3752106
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
CID 55972675

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide (CID 37264034) is 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide is CC(C)NC(=O)CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide?
The InChIKey is KHWLGWVRXCBLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O5/c1-15(2)25-21(30)14-27-9-11-28(12-10-27)23(32)18-5-3-4-6-20(18)26-22(31)17-8-7-16(29(33)34)13-19(17)24/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide?
2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide has a molecular weight of 487.94 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 37264034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).