5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide

C26H31N3O2 — CID 42850708

IUPAC5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
SMILESCc1ccc(N2CCN(Cc3ccc(C(=O)NC(C)c4ccccc4)o3)CC2)cc1C
InChIInChI=1S/C26H31N3O2/c1-19-9-10-23(17-20(19)2)29-15-13-28(14-16-29)18-24-11-12-25(31-24)26(30)27-21(3)22-7-5-4-6-8-22/h4-12,17,21H,13-16,18H2,1-3H3,(H,27,30)
InChIKeySVRZLGPLMVIHFU-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.71
Rot. Bonds6

About 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide

5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide (PubChem CID 42850708) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
PubChem CID42850708
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
SMILESCc1ccc(N2CCN(Cc3ccc(C(=O)NC(C)c4ccccc4)o3)CC2)cc1C
InChIInChI=1S/C26H31N3O2/c1-19-9-10-23(17-20(19)2)29-15-13-28(14-16-29)18-24-11-12-25(31-24)26(30)27-21(3)22-7-5-4-6-8-22/h4-12,17,21H,13-16,18H2,1-3H3,(H,27,30)
InChIKeySVRZLGPLMVIHFU-UHFFFAOYSA-N
XLogP4.71
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 46043248
5-[[(1R)-1-(3,4-dimethylphenyl)ethyl]carbamoyl]furan-2-carboxylic acid
CID 129466583
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688549
5-methyl-N-[(1S)-1-phenylethyl]furan-2-carboxamide
CID 844051
N-benzyl-5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 42858729
5-[(4-chloropyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]furan-2-carboxamide
CID 39891375
1-[[5-(3,4-dimethylphenyl)furan-2-yl]methyl]-4-phenylpiperazine
CID 22762516
5-amino-N-(1-phenylethyl)furan-2-carboxamide
CID 82344125
5-[(3-methylphenoxy)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 19465616
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 46043592
5-[(2-oxo-1-pyridinyl)methyl]-N-(1-pyridin-4-ylethyl)furan-2-carboxamide
CID 134024480
N-[2-(dimethylamino)ethyl]-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 46055967

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide?
The IUPAC name of 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide (CID 42850708) is 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide is Cc1ccc(N2CCN(Cc3ccc(C(=O)NC(C)c4ccccc4)o3)CC2)cc1C.
What is the InChIKey of 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide?
The InChIKey is SVRZLGPLMVIHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-19-9-10-23(17-20(19)2)29-15-13-28(14-16-29)18-24-11-12-25(31-24)26(30)27-21(3)22-7-5-4-6-8-22/h4-12,17,21H,13-16,18H2,1-3H3,(H,27,30).
What are the key properties of 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide?
5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 42850708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).