benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate

C26H29N5O3 — CID 16662806

IUPACbenzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate
SMILESCC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N5O3/c1-26(2)18-30(14-15-31(26)25(33)34-17-19-8-4-3-5-9-19)23-13-12-20(16-28-23)24(32)29-22-11-7-6-10-21(22)27/h3-13,16H,14-15,17-18,27H2,1-2H3,(H,29,32)
InChIKeyGBEIUHNUUHRNCA-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.15
Rot. Bonds5

About benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate

benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate (PubChem CID 16662806) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate
PubChem CID16662806
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Namebenzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate
SMILESCC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H29N5O3/c1-26(2)18-30(14-15-31(26)25(33)34-17-19-8-4-3-5-9-19)23-13-12-20(16-28-23)24(32)29-22-11-7-6-10-21(22)27/h3-13,16H,14-15,17-18,27H2,1-2H3,(H,29,32)
InChIKeyGBEIUHNUUHRNCA-UHFFFAOYSA-N
XLogP4.15
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.15
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 benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate (CID 16662806) is benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate is CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate?
The InChIKey is GBEIUHNUUHRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-26(2)18-30(14-15-31(26)25(33)34-17-19-8-4-3-5-9-19)23-13-12-20(16-28-23)24(32)29-22-11-7-6-10-21(22)27/h3-13,16H,14-15,17-18,27H2,1-2H3,(H,29,32).
What are the key properties of benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate?
benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 16662806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).