1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea

C23H31N3O2 — CID 42456744

IUPAC1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
SMILESCOc1ccc(CCN2CCC[C@H](CN(C)C(=O)Nc3ccccc3)C2)cc1
InChIInChI=1S/C23H31N3O2/c1-25(23(27)24-21-8-4-3-5-9-21)17-20-7-6-15-26(18-20)16-14-19-10-12-22(28-2)13-11-19/h3-5,8-13,20H,6-7,14-18H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyKCEATMOPFXMNCV-HXUWFJFHSA-N
MW381.52 g/mol
LogP4.11
Rot. Bonds7

About 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea

1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea (PubChem CID 42456744) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
PubChem CID42456744
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
SMILESCOc1ccc(CCN2CCC[C@H](CN(C)C(=O)Nc3ccccc3)C2)cc1
InChIInChI=1S/C23H31N3O2/c1-25(23(27)24-21-8-4-3-5-9-21)17-20-7-6-15-26(18-20)16-14-19-10-12-22(28-2)13-11-19/h3-5,8-13,20H,6-7,14-18H2,1-2H3,(H,24,27)/t20-/m1/s1
InChIKeyKCEATMOPFXMNCV-HXUWFJFHSA-N
XLogP4.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methylurea
CID 42566930
1-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 26391346
N-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 25458865
methyl 2-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylcarbamoyl]benzoate
CID 25369950
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1,2,5-thiadiazole-3-carboxamide
CID 45199861
N-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-3-pyridin-3-ylpropanamide
CID 42098715
1-[3-[[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]ethanone
CID 25459452
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 42212910
2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]acetamide
CID 69347773
2-(1H-imidazol-5-yl)-N-[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methylacetamide
CID 97268630
N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-2-phenoxyacetamide
CID 42191738
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea (CID 42456744) is 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea is COc1ccc(CCN2CCC[C@H](CN(C)C(=O)Nc3ccccc3)C2)cc1.
What is the InChIKey of 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea?
The InChIKey is KCEATMOPFXMNCV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-25(23(27)24-21-8-4-3-5-9-21)17-20-7-6-15-26(18-20)16-14-19-10-12-22(28-2)13-11-19/h3-5,8-13,20H,6-7,14-18H2,1-2H3,(H,24,27)/t20-/m1/s1.
What are the key properties of 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea?
1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea has a molecular weight of 381.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 42456744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).