3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea

C25H35N3O — CID 42593982

IUPAC3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)N(C)C[C@H]2CCCN(CCc3ccccc3C)C2)c(C)c1
InChIInChI=1S/C25H35N3O/c1-19-11-12-24(21(3)16-19)26-25(29)27(4)17-22-9-7-14-28(18-22)15-13-23-10-6-5-8-20(23)2/h5-6,8,10-12,16,22H,7,9,13-15,17-18H2,1-4H3,(H,26,29)/t22-/m1/s1
InChIKeyRVIBWKZOXNMDGN-JOCHJYFZSA-N
MW393.58 g/mol
LogP5.03
Rot. Bonds6

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

3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea (PubChem CID 42593982) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea
PubChem CID42593982
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)N(C)C[C@H]2CCCN(CCc3ccccc3C)C2)c(C)c1
InChIInChI=1S/C25H35N3O/c1-19-11-12-24(21(3)16-19)26-25(29)27(4)17-22-9-7-14-28(18-22)15-13-23-10-6-5-8-20(23)2/h5-6,8,10-12,16,22H,7,9,13-15,17-18H2,1-4H3,(H,26,29)/t22-/m1/s1
InChIKeyRVIBWKZOXNMDGN-JOCHJYFZSA-N
XLogP5.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea with MolForge

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Related Compounds

3-(2,4-dimethylphenyl)-1-[[(3R)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
CID 26400867
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,4-trimethylbenzamide
CID 45184990
ethyl 2-[[methyl-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]carbamoyl]amino]acetate
CID 25396315
N,1-dimethyl-N-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 25381076
1-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 26391346
N-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-4-phenylbutanamide
CID 45178746
N-methyl-N-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-2-pyridin-2-ylacetamide
CID 42292864
1-ethyl-N-methyl-N-[[(3R)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-2-oxopyridine-4-carboxamide
CID 97284046
N,4-dimethyl-N-[[(3R)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
CID 42595998
N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2,3-trimethylbenzamide
CID 42195502
2-ethyl-N-methyl-N-[[(3R)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-6-oxo-1H-pyridine-4-carboxamide
CID 97276261
N-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 45175393

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea (CID 42593982) is 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea is Cc1ccc(NC(=O)N(C)C[C@H]2CCCN(CCc3ccccc3C)C2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea?
The InChIKey is RVIBWKZOXNMDGN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H35N3O/c1-19-11-12-24(21(3)16-19)26-25(29)27(4)17-22-9-7-14-28(18-22)15-13-23-10-6-5-8-20(23)2/h5-6,8,10-12,16,22H,7,9,13-15,17-18H2,1-4H3,(H,26,29)/t22-/m1/s1.
What are the key properties of 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea?
3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea has a molecular weight of 393.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-methyl-1-[[(3S)-1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 42593982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).