(2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide

C22H32N4O4 — CID 93208773

IUPAC(2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESCCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H32N4O4/c1-4-23(3)22(28)20(17-7-5-6-8-17)24-11-13-25(14-12-24)21(27)18-10-9-16(2)19(15-18)26(29)30/h9-10,15,17,20H,4-8,11-14H2,1-3H3/t20-/m0/s1
InChIKeyVBGWXCJOONHKAB-FQEVSTJZSA-N
MW416.52 g/mol
LogP2.70
Rot. Bonds6

About (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide

(2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide (PubChem CID 93208773) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
PubChem CID93208773
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESCCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H32N4O4/c1-4-23(3)22(28)20(17-7-5-6-8-17)24-11-13-25(14-12-24)21(27)18-10-9-16(2)19(15-18)26(29)30/h9-10,15,17,20H,4-8,11-14H2,1-3H3/t20-/m0/s1
InChIKeyVBGWXCJOONHKAB-FQEVSTJZSA-N
XLogP2.70
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyclopentyl-N,N-diethyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 46024001
2-(4-benzoylpiperazin-1-yl)-2-cyclopentyl-N-ethyl-N-methylacetamide
CID 46024140
(2R)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93208350
(2S)-2-cyclopentyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93208347
2-cyclopentyl-N-ethyl-N-methyl-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 46024137
(2S)-2-cyclopentyl-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-N-methyl-N-propylacetamide
CID 93208612
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
(2S)-2-cyclopentyl-N-(furan-2-ylmethyl)-N-methyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
CID 93208685
2-cyclopentyl-N-(furan-2-ylmethyl)-N-methyl-2-[4-(4-nitrobenzoyl)piperazin-1-yl]acetamide
CID 46024132
(2S)-2-cyclopentyl-N-ethyl-2-[4-(2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 93208786
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide (CID 93208773) is (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide is CCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide?
The InChIKey is VBGWXCJOONHKAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-4-23(3)22(28)20(17-7-5-6-8-17)24-11-13-25(14-12-24)21(27)18-10-9-16(2)19(15-18)26(29)30/h9-10,15,17,20H,4-8,11-14H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide?
(2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide has a molecular weight of 416.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-N-ethyl-N-methyl-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 93208773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).