benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate

C24H29FN4O2 — CID 46881926

IUPACbenzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate
SMILESN#CCN(CCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29FN4O2/c25-22-8-10-23(11-9-22)28-18-16-27(17-19-28)13-4-5-14-29(15-12-26)24(30)31-20-21-6-2-1-3-7-21/h1-3,6-11H,4-5,13-20H2
InChIKeyUQOCJNOTNWYZQR-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.89
Rot. Bonds9

About benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate

benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 46881926) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate
PubChem CID46881926
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Namebenzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate
SMILESN#CCN(CCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H29FN4O2/c25-22-8-10-23(11-9-22)28-18-16-27(17-19-28)13-4-5-14-29(15-12-26)24(30)31-20-21-6-2-1-3-7-21/h1-3,6-11H,4-5,13-20H2
InChIKeyUQOCJNOTNWYZQR-UHFFFAOYSA-N
XLogP3.89
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate (CID 46881926) is benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate is N#CCN(CCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is UQOCJNOTNWYZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c25-22-8-10-23(11-9-22)28-18-16-27(17-19-28)13-4-5-14-29(15-12-26)24(30)31-20-21-6-2-1-3-7-21/h1-3,6-11H,4-5,13-20H2.
What are the key properties of benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate?
benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 424.52 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(cyanomethyl)-N-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 46881926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).