3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide

C34H38N2O4 — CID 3587184

IUPAC3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NCC34CC5CC(C3)CC(c3ccc(C)cc3)(C5)C4)cc2)c1
InChIInChI=1S/C34H38N2O4/c1-22-4-8-27(9-5-22)34-18-23-12-24(19-34)17-33(16-23,20-34)21-35-31(37)25-6-10-28(11-7-25)36-32(38)26-13-29(39-2)15-30(14-26)40-3/h4-11,13-15,23-24H,12,16-21H2,1-3H3,(H,35,37)(H,36,38)
InChIKeyUUNQQVCIMYCIBU-UHFFFAOYSA-N
MW538.69 g/mol
LogP6.53
Rot. Bonds8

About 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide

3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide (PubChem CID 3587184) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide
PubChem CID3587184
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Name3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NCC34CC5CC(C3)CC(c3ccc(C)cc3)(C5)C4)cc2)c1
InChIInChI=1S/C34H38N2O4/c1-22-4-8-27(9-5-22)34-18-23-12-24(19-34)17-33(16-23,20-34)21-35-31(37)25-6-10-28(11-7-25)36-32(38)26-13-29(39-2)15-30(14-26)40-3/h4-11,13-15,23-24H,12,16-21H2,1-3H3,(H,35,37)(H,36,38)
InChIKeyUUNQQVCIMYCIBU-UHFFFAOYSA-N
XLogP6.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-methylphenyl)-1-adamantyl]methyl]benzamide
CID 4160024
ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate
CID 23996001
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
methyl 2-[[2-[4-[[3-(4-methylphenyl)adamantane-1-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781665
N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035039
3,5-dimethoxy-N-[(2-methoxy-2-adamantyl)methyl]benzamide
CID 90624121

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide (CID 3587184) is 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide is COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)NCC34CC5CC(C3)CC(c3ccc(C)cc3)(C5)C4)cc2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide?
The InChIKey is UUNQQVCIMYCIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-22-4-8-27(9-5-22)34-18-23-12-24(19-34)17-33(16-23,20-34)21-35-31(37)25-6-10-28(11-7-25)36-32(38)26-13-29(39-2)15-30(14-26)40-3/h4-11,13-15,23-24H,12,16-21H2,1-3H3,(H,35,37)(H,36,38).
What are the key properties of 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide?
3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide has a molecular weight of 538.69 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 3587184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).