1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine

C19H30N4O3 — CID 163617744

IUPAC1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
SMILESCCc1cc([N+](=O)[O-])c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H30N4O3/c1-4-15-13-18(23(24)25)19(26-3)14-17(15)22-7-5-16(6-8-22)21-11-9-20(2)10-12-21/h13-14,16H,4-12H2,1-3H3
InChIKeyHLKMSMFODMHDDU-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.38
Rot. Bonds5

About 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine

1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine (PubChem CID 163617744) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
PubChem CID163617744
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
SMILESCCc1cc([N+](=O)[O-])c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C19H30N4O3/c1-4-15-13-18(23(24)25)19(26-3)14-17(15)22-7-5-16(6-8-22)21-11-9-20(2)10-12-21/h13-14,16H,4-12H2,1-3H3
InChIKeyHLKMSMFODMHDDU-UHFFFAOYSA-N
XLogP2.38
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
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

CID 2728020
CID 2728020
CID 8688727
CID 8688727
CID 8904577
CID 8904577
CID 56777243
CID 56777243
CID 56777249
CID 56777249
CID 8894734
CID 8894734
CID 4818596
CID 4818596
CID 4879563
CID 4879563
CID 12006206
CID 12006206
CID 12006211
CID 12006211
CID 106570
CID 106570
CID 727093
CID 727093

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine (CID 163617744) is 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine is CCc1cc([N+](=O)[O-])c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine?
The InChIKey is HLKMSMFODMHDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-4-15-13-18(23(24)25)19(26-3)14-17(15)22-7-5-16(6-8-22)21-11-9-20(2)10-12-21/h13-14,16H,4-12H2,1-3H3.
What are the key properties of 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine?
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine has a molecular weight of 362.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 163617744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).