2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide

C30H41N3O3S — CID 5034342

IUPAC2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H41N3O3S/c1-2-36-12-7-11-32(29(35)31-30-17-24-14-25(18-30)16-26(15-24)19-30)22-28(34)33(21-27-10-6-13-37-27)20-23-8-4-3-5-9-23/h3-6,8-10,13,24-26H,2,7,11-12,14-22H2,1H3,(H,31,35)
InChIKeyTVQLYYQWRMBCCD-UHFFFAOYSA-N
MW523.74 g/mol
LogP5.68
Rot. Bonds12

About 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide

2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5034342) has the molecular formula C30H41N3O3S and a molecular weight of 523.74 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID5034342
Molecular FormulaC30H41N3O3S
Molecular Weight523.74 g/mol
Exact Mass523.29
IUPAC Name2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H41N3O3S/c1-2-36-12-7-11-32(29(35)31-30-17-24-14-25(18-30)16-26(15-24)19-30)22-28(34)33(21-27-10-6-13-37-27)20-23-8-4-3-5-9-23/h3-6,8-10,13,24-26H,2,7,11-12,14-22H2,1H3,(H,31,35)
InChIKeyTVQLYYQWRMBCCD-UHFFFAOYSA-N
XLogP5.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 4029663
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 5193233
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)cyclohexanecarboxamide
CID 3874760
N-benzyl-2-[3-ethoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3943687
2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 3995283
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide
CID 4552625
3-(1-adamantyl)-1-propyl-1-(thiophen-2-ylmethyl)urea
CID 6624810
N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3903281
N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4016147
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(3-ethoxypropyl)benzamide
CID 5002484
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4285566
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide
CID 5099512

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide (CID 5034342) is 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is TVQLYYQWRMBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3S/c1-2-36-12-7-11-32(29(35)31-30-17-24-14-25(18-30)16-26(15-24)19-30)22-28(34)33(21-27-10-6-13-37-27)20-23-8-4-3-5-9-23/h3-6,8-10,13,24-26H,2,7,11-12,14-22H2,1H3,(H,31,35).
What are the key properties of 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 523.74 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5034342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).