1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea

C24H33N3O — CID 22430460

IUPAC1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C24H33N3O/c1-17-5-6-19(3)22(13-17)16-27-11-9-21(10-12-27)15-25-24(28)26-23-8-7-18(2)20(4)14-23/h5-8,13-14,21H,9-12,15-16H2,1-4H3,(H2,25,26,28)
InChIKeyMMTVHRGDWDZSIP-UHFFFAOYSA-N
MW379.55 g/mol
LogP4.95
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea

1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 22430460) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID22430460
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C24H33N3O/c1-17-5-6-19(3)22(13-17)16-27-11-9-21(10-12-27)15-25-24(28)26-23-8-7-18(2)20(4)14-23/h5-8,13-14,21H,9-12,15-16H2,1-4H3,(H2,25,26,28)
InChIKeyMMTVHRGDWDZSIP-UHFFFAOYSA-N
XLogP4.95
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea (CID 22430460) is 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3ccc(C)c(C)c3)CC2)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is MMTVHRGDWDZSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-17-5-6-19(3)22(13-17)16-27-11-9-21(10-12-27)15-25-24(28)26-23-8-7-18(2)20(4)14-23/h5-8,13-14,21H,9-12,15-16H2,1-4H3,(H2,25,26,28).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea?
1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 379.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 22430460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).