N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride

C23H32ClN5O3 — CID 67704476

IUPACN,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride
SMILESCCCNc1c(C(=O)N(C)C)cc(C)cc1N1CCN(c2ccccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C23H31N5O3.ClH/c1-5-10-24-22-18(23(29)25(3)4)15-17(2)16-21(22)27-13-11-26(12-14-27)19-8-6-7-9-20(19)28(30)31;/h6-9,15-16,24H,5,10-14H2,1-4H3;1H
InChIKeyWOTGAFPCBFQIDZ-UHFFFAOYSA-N
MW461.99 g/mol
LogP4.18
Rot. Bonds7

About N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride

N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride (PubChem CID 67704476) has the molecular formula C23H32ClN5O3 and a molecular weight of 461.99 g/mol. Its IUPAC name is N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride
PubChem CID67704476
Molecular FormulaC23H32ClN5O3
Molecular Weight461.99 g/mol
Exact Mass461.22
IUPAC NameN,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride
SMILESCCCNc1c(C(=O)N(C)C)cc(C)cc1N1CCN(c2ccccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C23H31N5O3.ClH/c1-5-10-24-22-18(23(29)25(3)4)15-17(2)16-21(22)27-13-11-26(12-14-27)19-8-6-7-9-20(19)28(30)31;/h6-9,15-16,24H,5,10-14H2,1-4H3;1H
InChIKeyWOTGAFPCBFQIDZ-UHFFFAOYSA-N
XLogP4.18
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.18
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

3-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-2-(propylamino)benzamide;hydrochloride
CID 22371024
5-[4-(2-cyclopropylphenyl)piperazin-1-yl]-N,N-dimethyl-4-(propylamino)pyridine-3-carboxamide;hydrochloride
CID 67704522
2-[4-(2-nitrophenyl)-2-oxopiperazin-1-yl]-N-propylacetamide
CID 66560914
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 112800026
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
CID 78821425
2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
CID 38632796
1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
CID 2967030
N'-ethyl-N'-(4-methylphenyl)-1-(2-nitrophenyl)piperidine-4-carbohydrazide
CID 9182641
N-(2-benzamidoethyl)-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55590455
2-hydroxy-N,N,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]benzamide
CID 22095828
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16593579

Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride?
The IUPAC name of N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride (CID 67704476) is N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride.
What is the SMILES notation for N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride?
The canonical SMILES for N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride is CCCNc1c(C(=O)N(C)C)cc(C)cc1N1CCN(c2ccccc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride?
The InChIKey is WOTGAFPCBFQIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3.ClH/c1-5-10-24-22-18(23(29)25(3)4)15-17(2)16-21(22)27-13-11-26(12-14-27)19-8-6-7-9-20(19)28(30)31;/h6-9,15-16,24H,5,10-14H2,1-4H3;1H.
What are the key properties of N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride?
N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride has a molecular weight of 461.99 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,5-trimethyl-3-[4-(2-nitrophenyl)piperazin-1-yl]-2-(propylamino)benzamide;hydrochloride is sourced from PubChem (CID 67704476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).