1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea

C23H28N8O2 — CID 56523114

IUPAC1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C23H28N8O2/c1-17(2)20(25-22(33)24-18-9-5-3-6-10-18)21(32)29-13-15-30(16-14-29)23-26-27-28-31(23)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H2,24,25,33)
InChIKeyWCXXLUIUCJEJEM-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.16
Rot. Bonds6

About 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea

1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea (PubChem CID 56523114) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea
PubChem CID56523114
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C23H28N8O2/c1-17(2)20(25-22(33)24-18-9-5-3-6-10-18)21(32)29-13-15-30(16-14-29)23-26-27-28-31(23)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H2,24,25,33)
InChIKeyWCXXLUIUCJEJEM-UHFFFAOYSA-N
XLogP2.16
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylphenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
CID 134790678
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanoic acid
CID 119924398
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
N-(4-tert-butylphenyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 33451759
morpholin-4-yl-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 17493615
3,5-dimethyl-N-[(2S)-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-2-yl]-1,2-oxazole-4-sulfonamide
CID 37045713
3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one
CID 55689866
(2-hydroxy-4-propan-2-ylphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55851808
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55601223
1-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 98613367
1-methylsulfonyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 27306331

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea?
The IUPAC name of 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea (CID 56523114) is 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea is CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea?
The InChIKey is WCXXLUIUCJEJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-17(2)20(25-22(33)24-18-9-5-3-6-10-18)21(32)29-13-15-30(16-14-29)23-26-27-28-31(23)19-11-7-4-8-12-19/h3-12,17,20H,13-16H2,1-2H3,(H2,24,25,33).
What are the key properties of 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea?
1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea has a molecular weight of 448.53 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]butan-2-yl]-3-phenylurea is sourced from PubChem (CID 56523114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).