butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate

C17H22BrN3O2 — CID 118417375

IUPACbutyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C#N)(Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrN3O2/c1-2-3-12-23-16(22)21-10-8-17(13-19,9-11-21)20-15-6-4-14(18)5-7-15/h4-7,20H,2-3,8-12H2,1H3
InChIKeyXVFTUZZUHNFXNK-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.16
Rot. Bonds5

About butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate

butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate (PubChem CID 118417375) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate
PubChem CID118417375
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Namebutyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C#N)(Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrN3O2/c1-2-3-12-23-16(22)21-10-8-17(13-19,9-11-21)20-15-6-4-14(18)5-7-15/h4-7,20H,2-3,8-12H2,1H3
InChIKeyXVFTUZZUHNFXNK-UHFFFAOYSA-N
XLogP4.16
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate?
The IUPAC name of butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate (CID 118417375) is butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate is CCCCOC(=O)N1CCC(C#N)(Nc2ccc(Br)cc2)CC1.
What is the InChIKey of butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate?
The InChIKey is XVFTUZZUHNFXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-2-3-12-23-16(22)21-10-8-17(13-19,9-11-21)20-15-6-4-14(18)5-7-15/h4-7,20H,2-3,8-12H2,1H3.
What are the key properties of butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate?
butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-bromoanilino)-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 118417375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).