ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate

C19H27N5O5 — CID 8590983

IUPACethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C19H27N5O5/c1-2-29-19(26)23-13-11-22(12-14-23)18(25)15-20-7-9-21(10-8-20)16-3-5-17(6-4-16)24(27)28/h3-6H,2,7-15H2,1H3
InChIKeyYJXJHIDEQXULJB-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.02
Rot. Bonds5

About ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 8590983) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID8590983
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Nameethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C19H27N5O5/c1-2-29-19(26)23-13-11-22(12-14-23)18(25)15-20-7-9-21(10-8-20)16-3-5-17(6-4-16)24(27)28/h3-6H,2,7-15H2,1H3
InChIKeyYJXJHIDEQXULJB-UHFFFAOYSA-N
XLogP1.02
TPSA99.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 6733841
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 27173385
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 1-methyl-5-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541279
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate (CID 8590983) is ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is YJXJHIDEQXULJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-2-29-19(26)23-13-11-22(12-14-23)18(25)15-20-7-9-21(10-8-20)16-3-5-17(6-4-16)24(27)28/h3-6H,2,7-15H2,1H3.
What are the key properties of ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 8590983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).