1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea

C25H33N3O3 — CID 56540351

IUPAC1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCc1ccc(C)c(OC2CCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O3/c1-19-9-10-20(2)23(17-19)31-22-12-15-28(16-13-22)24(29)11-14-26-25(30)27(3)18-21-7-5-4-6-8-21/h4-10,17,22H,11-16,18H2,1-3H3,(H,26,30)
InChIKeyGDBBRUSNZJKSDL-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.90
Rot. Bonds7

About 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea

1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea (PubChem CID 56540351) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea
PubChem CID56540351
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCc1ccc(C)c(OC2CCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O3/c1-19-9-10-20(2)23(17-19)31-22-12-15-28(16-13-22)24(29)11-14-26-25(30)27(3)18-21-7-5-4-6-8-21/h4-10,17,22H,11-16,18H2,1-3H3,(H,26,30)
InChIKeyGDBBRUSNZJKSDL-UHFFFAOYSA-N
XLogP3.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
CID 56515328
1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
N-[2-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-oxoethyl]benzamide
CID 60574366
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119518811
3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119411270
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118385
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014
N-(1-benzoylpiperidin-4-yl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 56581428
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257410
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113705
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712
1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea
CID 56505477

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea (CID 56540351) is 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea is Cc1ccc(C)c(OC2CCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea?
The InChIKey is GDBBRUSNZJKSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-19-9-10-20(2)23(17-19)31-22-12-15-28(16-13-22)24(29)11-14-26-25(30)27(3)18-21-7-5-4-6-8-21/h4-10,17,22H,11-16,18H2,1-3H3,(H,26,30).
What are the key properties of 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea?
1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea has a molecular weight of 423.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea is sourced from PubChem (CID 56540351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).