1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

C26H36N4O4 — CID 55597344

IUPAC1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)C(NC(=O)NCc3ccccc3)C(C)C)CC2)c1
InChIInChI=1S/C26H36N4O4/c1-19(2)24(28-26(32)27-17-20-8-6-5-7-9-20)25(31)30-14-12-29(13-15-30)18-21-16-22(33-3)10-11-23(21)34-4/h5-11,16,19,24H,12-15,17-18H2,1-4H3,(H2,27,28,32)
InChIKeyGCXKXBDCEVOXGU-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.87
Rot. Bonds9

About 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea

1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 55597344) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID55597344
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)C(NC(=O)NCc3ccccc3)C(C)C)CC2)c1
InChIInChI=1S/C26H36N4O4/c1-19(2)24(28-26(32)27-17-20-8-6-5-7-9-20)25(31)30-14-12-29(13-15-30)18-21-16-22(33-3)10-11-23(21)34-4/h5-11,16,19,24H,12-15,17-18H2,1-4H3,(H2,27,28,32)
InChIKeyGCXKXBDCEVOXGU-UHFFFAOYSA-N
XLogP2.87
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 37350876
N-benzyl-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 858309
N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111303059
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
N-[1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 42904601
1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
CID 55685241
N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 55830252
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 38382602
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(N-ethylanilino)ethanone
CID 55437560
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea (CID 55597344) is 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is COc1ccc(OC)c(CN2CCN(C(=O)C(NC(=O)NCc3ccccc3)C(C)C)CC2)c1.
What is the InChIKey of 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is GCXKXBDCEVOXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-19(2)24(28-26(32)27-17-20-8-6-5-7-9-20)25(31)30-14-12-29(13-15-30)18-21-16-22(33-3)10-11-23(21)34-4/h5-11,16,19,24H,12-15,17-18H2,1-4H3,(H2,27,28,32).
What are the key properties of 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea?
1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 468.60 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 55597344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).