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

C18H20BrN3O — CID 11689302

IUPAC4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H20BrN3O/c19-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)18(23)20-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,20,23)
InChIKeyHXUSJTVVWRMBQE-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.80
Rot. Bonds3

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

4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 11689302) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID11689302
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H20BrN3O/c19-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)18(23)20-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,20,23)
InChIKeyHXUSJTVVWRMBQE-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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Related Compounds

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1-(4-Bromophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
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1-(2-bromophenyl)-3-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]urea
CID 10199387
1-(2-bromophenyl)-3-[(3R)-1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]urea
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3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
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1-(2-Bromophenyl)-3-{2-[ethyl(phenyl)amino]ethyl}urea
CID 24768236
1-(2-Bromophenyl)-3-{2-[ethyl(2-methylphenyl)amino]ethyl}urea
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CID 24768238

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide (CID 11689302) is 4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is HXUSJTVVWRMBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O/c19-16-8-6-15(7-9-16)14-21-10-12-22(13-11-21)18(23)20-17-4-2-1-3-5-17/h1-9H,10-14H2,(H,20,23).
What are the key properties of 4-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide?
4-[(4-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-[(4-bromophenyl)methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 11689302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).