[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate

C25H31BrN4O4 — CID 59778466

IUPAC[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Br)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C25H31BrN4O4/c1-2-18-7-9-20(10-8-18)29-24(33)34-17-25(11-13-30(14-12-25)22(31)15-27)23(32)28-16-19-5-3-4-6-21(19)26/h3-10H,2,11-17,27H2,1H3,(H,28,32)(H,29,33)
InChIKeyZKGKDAMZSQAXJL-UHFFFAOYSA-N
MW531.45 g/mol
LogP3.44
Rot. Bonds8

About [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate

[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate (PubChem CID 59778466) has the molecular formula C25H31BrN4O4 and a molecular weight of 531.45 g/mol. Its IUPAC name is [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
PubChem CID59778466
Molecular FormulaC25H31BrN4O4
Molecular Weight531.45 g/mol
Exact Mass530.15
IUPAC Name[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Br)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C25H31BrN4O4/c1-2-18-7-9-20(10-8-18)29-24(33)34-17-25(11-13-30(14-12-25)22(31)15-27)23(32)28-16-19-5-3-4-6-21(19)26/h3-10H,2,11-17,27H2,1H3,(H,28,32)(H,29,33)
InChIKeyZKGKDAMZSQAXJL-UHFFFAOYSA-N
XLogP3.44
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The IUPAC name of [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate (CID 59778466) is [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Br)CCN(C(=O)CN)CC2)cc1.
What is the InChIKey of [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
The InChIKey is ZKGKDAMZSQAXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O4/c1-2-18-7-9-20(10-8-18)29-24(33)34-17-25(11-13-30(14-12-25)22(31)15-27)23(32)28-16-19-5-3-4-6-21(19)26/h3-10H,2,11-17,27H2,1H3,(H,28,32)(H,29,33).
What are the key properties of [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate?
[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate has a molecular weight of 531.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 59778466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).