N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide

C18H18N4O2 — CID 99946597

IUPACN-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
SMILESCn1cccc1C(=O)C(=O)N[C@H](Cn1ccnc1)c1ccccc1
InChIInChI=1S/C18H18N4O2/c1-21-10-5-8-16(21)17(23)18(24)20-15(12-22-11-9-19-13-22)14-6-3-2-4-7-14/h2-11,13,15H,12H2,1H3,(H,20,24)/t15-/m1/s1
InChIKeyFARCXPSJPSCPNX-OAHLLOKOSA-N
MW322.37 g/mol
LogP1.96
Rot. Bonds6

About N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide

N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide (PubChem CID 99946597) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
PubChem CID99946597
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
SMILESCn1cccc1C(=O)C(=O)N[C@H](Cn1ccnc1)c1ccccc1
InChIInChI=1S/C18H18N4O2/c1-21-10-5-8-16(21)17(23)18(24)20-15(12-22-11-9-19-13-22)14-6-3-2-4-7-14/h2-11,13,15H,12H2,1H3,(H,20,24)/t15-/m1/s1
InChIKeyFARCXPSJPSCPNX-OAHLLOKOSA-N
XLogP1.96
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The IUPAC name of N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide (CID 99946597) is N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The canonical SMILES for N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide is Cn1cccc1C(=O)C(=O)N[C@H](Cn1ccnc1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The InChIKey is FARCXPSJPSCPNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-21-10-5-8-16(21)17(23)18(24)20-15(12-22-11-9-19-13-22)14-6-3-2-4-7-14/h2-11,13,15H,12H2,1H3,(H,20,24)/t15-/m1/s1.
What are the key properties of N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide has a molecular weight of 322.37 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 99946597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).