N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

C22H29N5O3 — CID 112800026

IUPACN-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCN(C)C(CNC(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C22H29N5O3/c1-24(2)21(18-8-4-3-5-9-18)16-23-22(28)17-25-12-14-26(15-13-25)19-10-6-7-11-20(19)27(29)30/h3-11,21H,12-17H2,1-2H3,(H,23,28)
InChIKeyLQHBKFALOMOQLX-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.14
Rot. Bonds8

About N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 112800026) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID112800026
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCN(C)C(CNC(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C22H29N5O3/c1-24(2)21(18-8-4-3-5-9-18)16-23-22(28)17-25-12-14-26(15-13-25)19-10-6-7-11-20(19)27(29)30/h3-11,21H,12-17H2,1-2H3,(H,23,28)
InChIKeyLQHBKFALOMOQLX-UHFFFAOYSA-N
XLogP2.14
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
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

N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-(2-nitrophenyl)acetamide
CID 27230247
N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46561002
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 112799962
N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 31372103
N-cyclopentyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 17396044
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46560982
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16593579
N-(2-benzoylphenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16555008
N-[2-(dimethylamino)-2-phenylethyl]-2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 112799631
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 112801714
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 35788800
4-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (CID 112800026) is N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is CN(C)C(CNC(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is LQHBKFALOMOQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-24(2)21(18-8-4-3-5-9-18)16-23-22(28)17-25-12-14-26(15-13-25)19-10-6-7-11-20(19)27(29)30/h3-11,21H,12-17H2,1-2H3,(H,23,28).
What are the key properties of N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 112800026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).