(4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone

C29H37N3O2 — CID 42750987

IUPAC(4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone
SMILESCc1ccccc1CN(Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)o1)C(C)(C)C
InChIInChI=1S/C29H37N3O2/c1-23-10-8-9-13-25(23)21-32(29(2,3)4)22-26-14-15-27(34-26)28(33)31-18-16-30(17-19-31)20-24-11-6-5-7-12-24/h5-15H,16-22H2,1-4H3
InChIKeyYSDOQXWRTGTCKX-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.35
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone

(4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone (PubChem CID 42750987) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone
PubChem CID42750987
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name(4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone
SMILESCc1ccccc1CN(Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)o1)C(C)(C)C
InChIInChI=1S/C29H37N3O2/c1-23-10-8-9-13-25(23)21-32(29(2,3)4)22-26-14-15-27(34-26)28(33)31-18-16-30(17-19-31)20-24-11-6-5-7-12-24/h5-15H,16-22H2,1-4H3
InChIKeyYSDOQXWRTGTCKX-UHFFFAOYSA-N
XLogP5.35
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone with MolForge

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Related Compounds

1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 3987146
(4-benzylpiperidin-1-yl)-[5-[[tert-butyl-[(2-fluorophenyl)methyl]amino]methyl]furan-2-yl]methanone
CID 5126896
[5-[[cyclohexyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42750820
[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4537846
ethyl 4-[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 42750698
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325645
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325652
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19333468
[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325593
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19325635
4-[[5-(4-benzylpiperazine-1-carbonyl)furan-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 4573712
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone (CID 42750987) is (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone is Cc1ccccc1CN(Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)o1)C(C)(C)C.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone?
The InChIKey is YSDOQXWRTGTCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-23-10-8-9-13-25(23)21-32(29(2,3)4)22-26-14-15-27(34-26)28(33)31-18-16-30(17-19-31)20-24-11-6-5-7-12-24/h5-15H,16-22H2,1-4H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone has a molecular weight of 459.63 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone is sourced from PubChem (CID 42750987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).