tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate

C17H27N5O4 — CID 47038402

IUPACtert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H27N5O4/c1-17(2,3)26-16(23)21-11-9-20(10-12-21)8-4-7-18-15-6-5-14(13-19-15)22(24)25/h5-6,13H,4,7-12H2,1-3H3,(H,18,19)
InChIKeyNHIWHQXVYCXLAF-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.34
Rot. Bonds6

About tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate (PubChem CID 47038402) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
PubChem CID47038402
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Nametert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H27N5O4/c1-17(2,3)26-16(23)21-11-9-20(10-12-21)8-4-7-18-15-6-5-14(13-19-15)22(24)25/h5-6,13H,4,7-12H2,1-3H3,(H,18,19)
InChIKeyNHIWHQXVYCXLAF-UHFFFAOYSA-N
XLogP2.34
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(3-Nitropyridin-2-yl)piperidine-4-carboxamide
CID 2805612
1-(3-Nitropyridin-2-yl)piperazine
CID 3778834
2-Acetamido-5-nitropyridine
CID 345125
2-(2-Aminoethylamino)-5-nitropyridine
CID 122425
1-(5-Nitropyridin-2-yl)piperazine
CID 2928799
tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate
CID 11737525
tert-butyl 4-[5-nitro-6-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-2-pyridinyl]-3-phenylpiperazine-1-carboxylate
CID 137633180
N-methyl-2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-N-phenylacetamide
CID 2809415
N-{4-[(5-nitropyridin-2-yl)amino]phenyl}acetamide
CID 3146300
1-[3-[(3-Nitro-2-pyridinyl)amino]propyl]pyrrolidin-2-one
CID 8934039
5-Nitro-2-[(2-pyridinylmethyl)amino]pyridine
CID 4452604
1-(3-Nitropyridin-2-yl)-1,4-diazepane
CID 2795752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate (CID 47038402) is tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate?
The InChIKey is NHIWHQXVYCXLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-17(2,3)26-16(23)21-11-9-20(10-12-21)8-4-7-18-15-6-5-14(13-19-15)22(24)25/h5-6,13H,4,7-12H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(5-nitro-2-pyridinyl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 47038402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).