1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea

C30H35N3O3 — CID 89103102

IUPAC1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea
SMILESCOCCN(C(=O)NC/C=C/c1cccc2ccccc12)C1(C=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H35N3O3/c1-36-22-21-33(30(24-34)16-19-32(20-17-30)23-25-9-3-2-4-10-25)29(35)31-18-8-14-27-13-7-12-26-11-5-6-15-28(26)27/h2-15,24H,16-23H2,1H3,(H,31,35)/b14-8+
InChIKeyDIFOTGXGPFLJNG-RIYZIHGNSA-N
MW485.63 g/mol
LogP4.74
Rot. Bonds10

About 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea

1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea (PubChem CID 89103102) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea.

Molecular Properties

Compound Name1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea
PubChem CID89103102
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea
SMILESCOCCN(C(=O)NC/C=C/c1cccc2ccccc12)C1(C=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H35N3O3/c1-36-22-21-33(30(24-34)16-19-32(20-17-30)23-25-9-3-2-4-10-25)29(35)31-18-8-14-27-13-7-12-26-11-5-6-15-28(26)27/h2-15,24H,16-23H2,1H3,(H,31,35)/b14-8+
InChIKeyDIFOTGXGPFLJNG-RIYZIHGNSA-N
XLogP4.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1-(3-hydroxypropyl)-3-[(3-methoxyphenyl)methyl]urea
CID 89073492
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-(3-methoxypropyl)urea
CID 89103134
1-benzyl-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-3-[(3-methoxyphenyl)methyl]urea
CID 89103139
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)urea
CID 89103140
1-[4-formyl-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-3-[(3-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 89103119
N-(3-naphthalen-1-ylprop-2-enyl)acetamide
CID 169465612
(E)-N-benzyl-3-naphthalen-1-ylprop-2-en-1-amine
CID 101129533
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
3-[(3,5-dimethoxyphenyl)methyl]-1-[1-[(3,5-dimethoxyphenyl)methyl]-4-formylpiperidin-4-yl]-1-methylurea
CID 89103114
4-[formyl(2-methoxyethyl)amino]-N-methyl-1-[(3-methylphenyl)methyl]-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 143341369
1-benzyl-4-(2-methoxyethyl)piperidin-4-amine
CID 83912968

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea?
The IUPAC name of 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea (CID 89103102) is 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea.
What is the SMILES notation for 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea?
The canonical SMILES for 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea is COCCN(C(=O)NC/C=C/c1cccc2ccccc12)C1(C=O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea?
The InChIKey is DIFOTGXGPFLJNG-RIYZIHGNSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-36-22-21-33(30(24-34)16-19-32(20-17-30)23-25-9-3-2-4-10-25)29(35)31-18-8-14-27-13-7-12-26-11-5-6-15-28(26)27/h2-15,24H,16-23H2,1H3,(H,31,35)/b14-8+.
What are the key properties of 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea?
1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea has a molecular weight of 485.63 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4-formylpiperidin-4-yl)-1-(2-methoxyethyl)-3-[(E)-3-naphthalen-1-ylprop-2-enyl]urea is sourced from PubChem (CID 89103102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).