N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide

C28H25N3O — CID 11604141

IUPACN-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CC1
InChIInChI=1S/C28H25N3O/c32-28(29-24-7-2-1-3-8-24)31-17-15-30(16-18-31)19-23-12-11-22-10-9-20-5-4-6-21-13-14-25(23)27(22)26(20)21/h1-14H,15-19H2,(H,29,32)
InChIKeyULKPJSOZTZPHHP-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.93
Rot. Bonds3

About N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide

N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide (PubChem CID 11604141) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide
PubChem CID11604141
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC NameN-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CC1
InChIInChI=1S/C28H25N3O/c32-28(29-24-7-2-1-3-8-24)31-17-15-30(16-18-31)19-23-12-11-22-10-9-20-5-4-6-21-13-14-25(23)27(22)26(20)21/h1-14H,15-19H2,(H,29,32)
InChIKeyULKPJSOZTZPHHP-UHFFFAOYSA-N
XLogP5.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 24768230
N-(1-Naphthyl)-4-phenyl-1-piperazinecarboxamide
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4-Benzyl-N-(1-naphthyl)-1-piperazinecarboxamide
CID 796895
N-(1-Naphthyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 2901712
Urea, N-[(2,5-dimethylphenyl)methyl]-N'-phenyl-
CID 2337854
N-(2,4-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 24127759
1-Naphthalen-1-yl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 2794033
N-[3-(4-methylpiperazin-1-yl)propyl]-N'-1-naphthylurea
CID 3237299
N-phenylcarbamoyl-1,2,3,4-tetrahydroisoquinoline
CID 808385
US9205085, Msx-174
CID 3098264
1-(1-Benzylpiperidin-4-yl)-3-naphthalen-1-ylurea
CID 3562491
1-(3-Cyano-phenyl)-3-{2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-naphthalen-1-yl}-urea
CID 11081509

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide (CID 11604141) is N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(Cc2ccc3ccc4cccc5ccc2c3c45)CC1.
What is the InChIKey of N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide?
The InChIKey is ULKPJSOZTZPHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O/c32-28(29-24-7-2-1-3-8-24)31-17-15-30(16-18-31)19-23-12-11-22-10-9-20-5-4-6-21-13-14-25(23)27(22)26(20)21/h1-14H,15-19H2,(H,29,32).
What are the key properties of N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide?
N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-(pyren-1-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 11604141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).