tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate

C28H33N5O3 — CID 16662753

IUPACtert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H33N5O3/c1-28(2,3)36-27(35)33-16-15-32(19-22(33)17-20-9-5-4-6-10-20)25-14-13-21(18-30-25)26(34)31-24-12-8-7-11-23(24)29/h4-14,18,22H,15-17,19,29H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeySBYJHVGMTXPAPN-QFIPXVFZSA-N
MW487.60 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate

tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate (PubChem CID 16662753) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate
PubChem CID16662753
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Nametert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H33N5O3/c1-28(2,3)36-27(35)33-16-15-32(19-22(33)17-20-9-5-4-6-10-20)25-14-13-21(18-30-25)26(34)31-24-12-8-7-11-23(24)29/h4-14,18,22H,15-17,19,29H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeySBYJHVGMTXPAPN-QFIPXVFZSA-N
XLogP4.58
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate (CID 16662753) is tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate?
The InChIKey is SBYJHVGMTXPAPN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-28(2,3)36-27(35)33-16-15-32(19-22(33)17-20-9-5-4-6-10-20)25-14-13-21(18-30-25)26(34)31-24-12-8-7-11-23(24)29/h4-14,18,22H,15-17,19,29H2,1-3H3,(H,31,34)/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-benzylpiperazine-1-carboxylate is sourced from PubChem (CID 16662753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).