4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide

C20H29N5O4 — CID 133287671

IUPAC4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCN(C(C)C(=O)NC3CCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29N5O4/c1-14(19(26)22-16-5-3-4-6-16)23-9-11-24(12-10-23)17-8-7-15(20(27)21-2)13-18(17)25(28)29/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyUNNFIRWNAIPTSR-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.52
Rot. Bonds6

About 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide

4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide (PubChem CID 133287671) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
PubChem CID133287671
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N2CCN(C(C)C(=O)NC3CCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H29N5O4/c1-14(19(26)22-16-5-3-4-6-16)23-9-11-24(12-10-23)17-8-7-15(20(27)21-2)13-18(17)25(28)29/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyUNNFIRWNAIPTSR-UHFFFAOYSA-N
XLogP1.52
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.52
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

4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
CID 24587962
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
N-cyclopentyl-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]propanamide
CID 133287702
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
N-methyl-4-[4-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 133293485
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376556
N-cyclopropyl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]propanamide
CID 24587949

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide (CID 133287671) is 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(N2CCN(C(C)C(=O)NC3CCCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide?
The InChIKey is UNNFIRWNAIPTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-14(19(26)22-16-5-3-4-6-16)23-9-11-24(12-10-23)17-8-7-15(20(27)21-2)13-18(17)25(28)29/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide?
4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 403.48 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(cyclopentylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133287671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).