1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

C33H42N4O2 — CID 4259278

IUPAC1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H42N4O2/c1-23(2)28-17-12-18-29(24(3)4)30(28)35-33(39)34-25(5)32(38)37-21-19-36(20-22-37)31(26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-18,23-25,31H,19-22H2,1-5H3,(H2,34,35,39)
InChIKeyULWIADURQSMOTJ-UHFFFAOYSA-N
MW526.73 g/mol
LogP6.38
Rot. Bonds8

About 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 4259278) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID4259278
Molecular FormulaC33H42N4O2
Molecular Weight526.73 g/mol
Exact Mass526.33
IUPAC Name1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H42N4O2/c1-23(2)28-17-12-18-29(24(3)4)30(28)35-33(39)34-25(5)32(38)37-21-19-36(20-22-37)31(26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-18,23-25,31H,19-22H2,1-5H3,(H2,34,35,39)
InChIKeyULWIADURQSMOTJ-UHFFFAOYSA-N
XLogP6.38
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(2,4-dichlorophenyl)urea
CID 42696639
1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 11364250
N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31605177
1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 42703100
N-[2,6-di(propan-2-yl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 113103376
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-ethylurea
CID 42697437
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]urea
CID 31615823
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 108832460
1-(4-benzhydrylpiperazin-1-yl)-2-(2-butan-2-ylphenoxy)butan-1-one
CID 17150689

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 4259278) is 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is ULWIADURQSMOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O2/c1-23(2)28-17-12-18-29(24(3)4)30(28)35-33(39)34-25(5)32(38)37-21-19-36(20-22-37)31(26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-18,23-25,31H,19-22H2,1-5H3,(H2,34,35,39).
What are the key properties of 1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 526.73 g/mol, XLogP of 6.38, 8 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)-1-oxopropan-2-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 4259278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).