1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine

C18H28N4O2 — CID 2846469

IUPAC1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine
SMILESCCCN1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C18H28N4O2/c1-2-9-19-10-7-17(8-11-19)21-14-12-20(13-15-21)16-3-5-18(6-4-16)22(23)24/h3-6,17H,2,7-15H2,1H3
InChIKeyWAKCOPSNRVRPLU-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.59
Rot. Bonds5

About 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine

1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine (PubChem CID 2846469) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine
PubChem CID2846469
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine
SMILESCCCN1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C18H28N4O2/c1-2-9-19-10-7-17(8-11-19)21-14-12-20(13-15-21)16-3-5-18(6-4-16)22(23)24/h3-6,17H,2,7-15H2,1H3
InChIKeyWAKCOPSNRVRPLU-UHFFFAOYSA-N
XLogP2.59
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Disperse orange 25
CID 92278
N,N-Dimethyl-4-nitroaniline
CID 7491
Piperidine, 1-(4-nitrophenyl)-
CID 81049
5-(4-Methylpiperazin-1-yl)-2-nitroaniline
CID 2760034
1-(2,4-Dinitrophenyl)piperidine
CID 225454
N,N-Diethyl-4-nitrobenzenamine
CID 75185
1-(4-Fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 2765094
1-(Cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
CID 2845860
1-(4-Nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867076
N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2974347
Mls001183678
CID 4011831
N,N-Diethyl-4-((4-nitrophenyl)azo)aniline
CID 18186

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine?
The IUPAC name of 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine (CID 2846469) is 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine?
The canonical SMILES for 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine is CCCN1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine?
The InChIKey is WAKCOPSNRVRPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-2-9-19-10-7-17(8-11-19)21-14-12-20(13-15-21)16-3-5-18(6-4-16)22(23)24/h3-6,17H,2,7-15H2,1H3.
What are the key properties of 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine?
1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine has a molecular weight of 332.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-(1-propylpiperidin-4-yl)piperazine is sourced from PubChem (CID 2846469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).