4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide

C18H20BrN3O — CID 17185125

IUPAC4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrN3O/c19-16-6-4-5-15(13-16)14-21-9-11-22(12-10-21)18(23)20-17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23)
InChIKeyUEWYXFFZPDFEEZ-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.80
Rot. Bonds3

About 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide

4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 17185125) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID17185125
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrN3O/c19-16-6-4-5-15(13-16)14-21-9-11-22(12-10-21)18(23)20-17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23)
InChIKeyUEWYXFFZPDFEEZ-UHFFFAOYSA-N
XLogP3.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide (CID 17185125) is 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is UEWYXFFZPDFEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O/c19-16-6-4-5-15(13-16)14-21-9-11-22(12-10-21)18(23)20-17-7-2-1-3-8-17/h1-8,13H,9-12,14H2,(H,20,23).
What are the key properties of 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 374.28 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 17185125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).