N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine

C30H36N4O2 — CID 155689936

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
SMILESC[C@H](c1ccc([N+](=O)[O-])cc1)N(CC=C(c1ccccc1)c1ccccc1)CCN1CCN(C)CC1
InChIInChI=1S/C30H36N4O2/c1-25(26-13-15-29(16-14-26)34(35)36)33(24-23-32-21-19-31(2)20-22-32)18-17-30(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-17,25H,18-24H2,1-2H3/t25-/m1/s1
InChIKeyHPQGFPKHDJGNAQ-RUZDIDTESA-N
MW484.64 g/mol
LogP5.34
Rot. Bonds10

About N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine

N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine (PubChem CID 155689936) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
PubChem CID155689936
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
SMILESC[C@H](c1ccc([N+](=O)[O-])cc1)N(CC=C(c1ccccc1)c1ccccc1)CCN1CCN(C)CC1
InChIInChI=1S/C30H36N4O2/c1-25(26-13-15-29(16-14-26)34(35)36)33(24-23-32-21-19-31(2)20-22-32)18-17-30(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-17,25H,18-24H2,1-2H3/t25-/m1/s1
InChIKeyHPQGFPKHDJGNAQ-RUZDIDTESA-N
XLogP5.34
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.34
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

Phenylpropylamine derivative 3
CID 46212857
LY 97241
CID 175064
4-[(4-dimethylaminophenyl)-(4-nitrophenyl)methyl]-N,N-dimethyl-aniline
CID 220490
2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
1-[2-(3-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10338172
1-((3-Nitrophenyl)methyl)-4-(phenylmethyl)piperidine
CID 1377160
1-(4-Methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
1-[(4-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 9514475
4-Benzyl-1-(4-nitrobenzyl)piperidine
CID 764785
N-methyl-N-(2-nitrobenzyl)-2-phenylethanamine
CID 782473

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine (CID 155689936) is N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine is C[C@H](c1ccc([N+](=O)[O-])cc1)N(CC=C(c1ccccc1)c1ccccc1)CCN1CCN(C)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine?
The InChIKey is HPQGFPKHDJGNAQ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H36N4O2/c1-25(26-13-15-29(16-14-26)34(35)36)33(24-23-32-21-19-31(2)20-22-32)18-17-30(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-17,25H,18-24H2,1-2H3/t25-/m1/s1.
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine?
N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine has a molecular weight of 484.64 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine is sourced from PubChem (CID 155689936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).