1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea

C25H34N4O2 — CID 42697437

IUPAC1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea
SMILESCCNC(=O)NC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C
InChIInChI=1S/C25H34N4O2/c1-4-26-25(31)27-22(19(2)3)24(30)29-17-15-28(16-18-29)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H2,26,27,31)
InChIKeyUNHUPMFTRCPRLD-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.26
Rot. Bonds7

About 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea

1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea (PubChem CID 42697437) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea
PubChem CID42697437
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea
SMILESCCNC(=O)NC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C
InChIInChI=1S/C25H34N4O2/c1-4-26-25(31)27-22(19(2)3)24(30)29-17-15-28(16-18-29)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H2,26,27,31)
InChIKeyUNHUPMFTRCPRLD-UHFFFAOYSA-N
XLogP3.26
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea with MolForge

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Related Compounds

ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55648114
4-benzhydryl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 108867265
[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]urea
CID 31615823
N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylbutanamide
CID 42697418
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide
CID 42698664
4-benzhydryl-N-[(2R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]piperazine-1-carboxamide
CID 133269505
1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 4259278
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(2R)-2-(4-benzhydrylpiperazin-1-yl)-N-propylpropanamide
CID 9275101
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 29263072
4-benzhydryl-N-[(2S)-butan-2-yl]piperazine-1-carbothioamide
CID 7130379

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea?
The IUPAC name of 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea (CID 42697437) is 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea?
The canonical SMILES for 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea is CCNC(=O)NC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(C)C.
What is the InChIKey of 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea?
The InChIKey is UNHUPMFTRCPRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-4-26-25(31)27-22(19(2)3)24(30)29-17-15-28(16-18-29)23(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea?
1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea has a molecular weight of 422.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea is sourced from PubChem (CID 42697437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).