1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea

C38H46N4O2 — CID 44534962

IUPAC1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
SMILESCOCCNCc1ccc(-c2cccc(CN(C(=O)NCCc3ccccc3)C3CCN(Cc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C38H46N4O2/c1-44-26-23-39-28-32-15-17-35(18-16-32)36-14-8-13-34(27-36)30-42(38(43)40-22-19-31-9-4-2-5-10-31)37-20-24-41(25-21-37)29-33-11-6-3-7-12-33/h2-18,27,37,39H,19-26,28-30H2,1H3,(H,40,43)
InChIKeyDQWFIBPRQAJNSF-UHFFFAOYSA-N
MW590.81 g/mol
LogP6.51
Rot. Bonds14

About 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea

1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea (PubChem CID 44534962) has the molecular formula C38H46N4O2 and a molecular weight of 590.81 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
PubChem CID44534962
Molecular FormulaC38H46N4O2
Molecular Weight590.81 g/mol
Exact Mass590.36
IUPAC Name1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
SMILESCOCCNCc1ccc(-c2cccc(CN(C(=O)NCCc3ccccc3)C3CCN(Cc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C38H46N4O2/c1-44-26-23-39-28-32-15-17-35(18-16-32)36-14-8-13-34(27-36)30-42(38(43)40-22-19-31-9-4-2-5-10-31)37-20-24-41(25-21-37)29-33-11-6-3-7-12-33/h2-18,27,37,39H,19-26,28-30H2,1H3,(H,40,43)
InChIKeyDQWFIBPRQAJNSF-UHFFFAOYSA-N
XLogP6.51
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 44534796
1-(1-benzylpiperidin-4-yl)-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylurea
CID 44534898
N-(1-benzylpiperidin-4-yl)-N-[[4-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 44534872
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea
CID 69170012
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
N-(1-benzylpiperidin-4-yl)-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119827623
3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 10293998
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea
CID 20908096
N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
CID 10187349
tert-butyl N-(4,4-dimethylcyclohexyl)-N-[[4-[3-(2-phenylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 58276376
N-(2-methoxyethyl)-2-(4-phenylphenyl)ethanamine
CID 64866230

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea (CID 44534962) is 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea is COCCNCc1ccc(-c2cccc(CN(C(=O)NCCc3ccccc3)C3CCN(Cc4ccccc4)CC3)c2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
The InChIKey is DQWFIBPRQAJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O2/c1-44-26-23-39-28-32-15-17-35(18-16-32)36-14-8-13-34(27-36)30-42(38(43)40-22-19-31-9-4-2-5-10-31)37-20-24-41(25-21-37)29-33-11-6-3-7-12-33/h2-18,27,37,39H,19-26,28-30H2,1H3,(H,40,43).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea?
1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea has a molecular weight of 590.81 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 44534962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).