tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate

C25H34N4O3 — CID 55736921

IUPACtert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
SMILESCc1nc(-c2ccccc2)ccc1C(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34N4O3/c1-19-21(11-12-22(27-19)20-9-6-5-7-10-20)23(30)26-13-8-14-28-15-17-29(18-16-28)24(31)32-25(2,3)4/h5-7,9-12H,8,13-18H2,1-4H3,(H,26,30)
InChIKeyRZOBVDNGJZBXSX-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate (PubChem CID 55736921) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
PubChem CID55736921
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Nametert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
SMILESCc1nc(-c2ccccc2)ccc1C(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H34N4O3/c1-19-21(11-12-22(27-19)20-9-6-5-7-10-20)23(30)26-13-8-14-28-15-17-29(18-16-28)24(31)32-25(2,3)4/h5-7,9-12H,8,13-18H2,1-4H3,(H,26,30)
InChIKeyRZOBVDNGJZBXSX-UHFFFAOYSA-N
XLogP3.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate (CID 55736921) is tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate is Cc1nc(-c2ccccc2)ccc1C(=O)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate?
The InChIKey is RZOBVDNGJZBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-19-21(11-12-22(27-19)20-9-6-5-7-10-20)23(30)26-13-8-14-28-15-17-29(18-16-28)24(31)32-25(2,3)4/h5-7,9-12H,8,13-18H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 55736921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).