benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate

C34H38N8O6 — CID 67906429

IUPACbenzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESNc1cccnc1N1CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H18N4O4.C17H20N4O2/c22-17(25-13-14-5-2-1-3-6-14)20-11-9-19(10-12-20)16-15(21(23)24)7-4-8-18-16;18-15-7-4-8-19-16(15)20-9-11-21(12-10-20)17(22)23-13-14-5-2-1-3-6-14/h1-8H,9-13H2;1-8H,9-13,18H2
InChIKeyJWLLIDMPCKPITL-UHFFFAOYSA-N
MW654.73 g/mol
LogP4.57
Rot. Bonds7

About benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate

benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 67906429) has the molecular formula C34H38N8O6 and a molecular weight of 654.73 g/mol. Its IUPAC name is benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID67906429
Molecular FormulaC34H38N8O6
Molecular Weight654.73 g/mol
Exact Mass654.29
IUPAC Namebenzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESNc1cccnc1N1CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H18N4O4.C17H20N4O2/c22-17(25-13-14-5-2-1-3-6-14)20-11-9-19(10-12-20)16-15(21(23)24)7-4-8-18-16;18-15-7-4-8-19-16(15)20-9-11-21(12-10-20)17(22)23-13-14-5-2-1-3-6-14/h1-8H,9-13H2;1-8H,9-13,18H2
InChIKeyJWLLIDMPCKPITL-UHFFFAOYSA-N
XLogP4.57
TPSA160.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.73
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 67906429) is benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate is Nc1cccnc1N1CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is JWLLIDMPCKPITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4.C17H20N4O2/c22-17(25-13-14-5-2-1-3-6-14)20-11-9-19(10-12-20)16-15(21(23)24)7-4-8-18-16;18-15-7-4-8-19-16(15)20-9-11-21(12-10-20)17(22)23-13-14-5-2-1-3-6-14/h1-8H,9-13H2;1-8H,9-13,18H2.
What are the key properties of benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate?
benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 654.73 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-amino-2-pyridinyl)piperazine-1-carboxylate;benzyl 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 67906429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).