N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide

C33H43N3O3 — CID 4304484

IUPACN-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide
SMILESCOCCNC(=O)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C33H43N3O3/c1-39-14-11-34-31(37)29-19-28(35-32(38)33-20-25-16-26(21-33)18-27(17-25)22-33)7-8-30(29)36-12-9-24(10-13-36)15-23-5-3-2-4-6-23/h2-8,19,24-27H,9-18,20-22H2,1H3,(H,34,37)(H,35,38)
InChIKeyXOFVIHQQSVJVHS-UHFFFAOYSA-N
MW529.73 g/mol
LogP5.68
Rot. Bonds9

About N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide

N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide (PubChem CID 4304484) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide
PubChem CID4304484
Molecular FormulaC33H43N3O3
Molecular Weight529.73 g/mol
Exact Mass529.33
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide
SMILESCOCCNC(=O)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C33H43N3O3/c1-39-14-11-34-31(37)29-19-28(35-32(38)33-20-25-16-26(21-33)18-27(17-25)22-33)7-8-30(29)36-12-9-24(10-13-36)15-23-5-3-2-4-6-23/h2-8,19,24-27H,9-18,20-22H2,1H3,(H,34,37)(H,35,38)
InChIKeyXOFVIHQQSVJVHS-UHFFFAOYSA-N
XLogP5.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)benzamide
CID 3987638
N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4042183
N-[3-(3-methoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]adamantane-1-carboxamide
CID 5189813
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)-5-[(2-methoxyphenyl)carbamoylamino]benzamide
CID 3893161
2-(4-benzylpiperidin-1-yl)-5-[(2,6-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)benzamide
CID 4691013
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)benzamide
CID 42757285
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(2-phenylacetyl)amino]benzamide
CID 4261431
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenylethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 3430634
5-benzamido-2-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 24717040
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-(2-methylpropanoylamino)benzamide
CID 3313553
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]benzamide
CID 3341979
2-(4-benzylpiperidin-1-yl)-5-[(2-methoxyacetyl)amino]-N-(2-methylpropyl)benzamide
CID 1063121

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide (CID 4304484) is N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide is COCCNC(=O)c1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide?
The InChIKey is XOFVIHQQSVJVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-39-14-11-34-31(37)29-19-28(35-32(38)33-20-25-16-26(21-33)18-27(17-25)22-33)7-8-30(29)36-12-9-24(10-13-36)15-23-5-3-2-4-6-23/h2-8,19,24-27H,9-18,20-22H2,1H3,(H,34,37)(H,35,38).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide?
N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide has a molecular weight of 529.73 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 4304484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).