2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

C34H44N4O3 — CID 4098395

IUPAC2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H44N4O3/c1-24-7-9-25(10-8-24)22-37(12-11-29-21-35-31-6-4-3-5-30(29)31)32(39)23-38(13-14-41-2)33(40)36-34-18-26-15-27(19-34)17-28(16-26)20-34/h3-10,21,26-28,35H,11-20,22-23H2,1-2H3,(H,36,40)
InChIKeyXEWTVXLTDLRXPA-UHFFFAOYSA-N
MW556.75 g/mol
LogP5.67
Rot. Bonds11

About 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 4098395) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID4098395
Molecular FormulaC34H44N4O3
Molecular Weight556.75 g/mol
Exact Mass556.34
IUPAC Name2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H44N4O3/c1-24-7-9-25(10-8-24)22-37(12-11-29-21-35-31-6-4-3-5-30(29)31)32(39)23-38(13-14-41-2)33(40)36-34-18-26-15-27(19-34)17-28(16-26)20-34/h3-10,21,26-28,35H,11-20,22-23H2,1-2H3,(H,36,40)
InChIKeyXEWTVXLTDLRXPA-UHFFFAOYSA-N
XLogP5.67
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3517804
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 4601556
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3312586
2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 42772674
N-benzyl-2-[(2,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5111076
2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4231744
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4205896
2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3538198
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 42772115
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetamide
CID 42772522
2-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5062008
2-[(4-cyanophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4252646

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (CID 4098395) is 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is XEWTVXLTDLRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3/c1-24-7-9-25(10-8-24)22-37(12-11-29-21-35-31-6-4-3-5-30(29)31)32(39)23-38(13-14-41-2)33(40)36-34-18-26-15-27(19-34)17-28(16-26)20-34/h3-10,21,26-28,35H,11-20,22-23H2,1-2H3,(H,36,40).
What are the key properties of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 556.75 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 4098395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).