methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate

C22H25N3O4 — CID 119781221

IUPACmethyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cccc(NC(=O)Cc2ccc(N)cc2)c1
InChIInChI=1S/C22H25N3O4/c1-29-22(28)19-7-2-3-12-25(19)21(27)16-5-4-6-18(14-16)24-20(26)13-15-8-10-17(23)11-9-15/h4-6,8-11,14,19H,2-3,7,12-13,23H2,1H3,(H,24,26)
InChIKeyDSDBXQLKTDVKBR-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.62
Rot. Bonds5

About methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate

methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate (PubChem CID 119781221) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate
PubChem CID119781221
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namemethyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cccc(NC(=O)Cc2ccc(N)cc2)c1
InChIInChI=1S/C22H25N3O4/c1-29-22(28)19-7-2-3-12-25(19)21(27)16-5-4-6-18(14-16)24-20(26)13-15-8-10-17(23)11-9-15/h4-6,8-11,14,19H,2-3,7,12-13,23H2,1H3,(H,24,26)
InChIKeyDSDBXQLKTDVKBR-UHFFFAOYSA-N
XLogP2.62
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate (CID 119781221) is methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1cccc(NC(=O)Cc2ccc(N)cc2)c1.
What is the InChIKey of methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate?
The InChIKey is DSDBXQLKTDVKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-29-22(28)19-7-2-3-12-25(19)21(27)16-5-4-6-18(14-16)24-20(26)13-15-8-10-17(23)11-9-15/h4-6,8-11,14,19H,2-3,7,12-13,23H2,1H3,(H,24,26).
What are the key properties of methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate?
methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate is sourced from PubChem (CID 119781221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).