[5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C26H30N4O4 — CID 42659378

IUPAC[5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC(C)N(Cc1ccccc1)Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C26H30N4O4/c1-20(2)29(18-21-6-4-3-5-7-21)19-24-12-13-25(34-24)26(31)28-16-14-27(15-17-28)22-8-10-23(11-9-22)30(32)33/h3-13,20H,14-19H2,1-2H3
InChIKeyWQQORJSAPAUSPA-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.56
Rot. Bonds8

About [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 42659378) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID42659378
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name[5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC(C)N(Cc1ccccc1)Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C26H30N4O4/c1-20(2)29(18-21-6-4-3-5-7-21)19-24-12-13-25(34-24)26(31)28-16-14-27(15-17-28)22-8-10-23(11-9-22)30(32)33/h3-13,20H,14-19H2,1-2H3
InChIKeyWQQORJSAPAUSPA-UHFFFAOYSA-N
XLogP4.56
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[[(2-chlorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3907012
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26865488
[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4572338
[5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42750611
[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4537846
(4-ethylpiperazin-1-yl)-[5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]methanone
CID 42750794
1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2889798
ethyl 4-[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 42750698
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 3987146

Frequently Asked Questions

What is the IUPAC name of [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 42659378) is [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CC(C)N(Cc1ccccc1)Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1.
What is the InChIKey of [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is WQQORJSAPAUSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-20(2)29(18-21-6-4-3-5-7-21)19-24-12-13-25(34-24)26(31)28-16-14-27(15-17-28)22-8-10-23(11-9-22)30(32)33/h3-13,20H,14-19H2,1-2H3.
What are the key properties of [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 462.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[benzyl(propan-2-yl)amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42659378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).