N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide

C31H42N2O3S — CID 5099512

IUPACN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H42N2O3S/c1-3-36-12-7-11-32(30(35)31-17-25-14-26(18-31)16-27(15-25)19-31)22-29(34)33(20-24-8-5-4-6-9-24)21-28-23(2)10-13-37-28/h4-6,8-10,13,25-27H,3,7,11-12,14-22H2,1-2H3
InChIKeyGOXAAJRXPDKDFM-UHFFFAOYSA-N
MW522.76 g/mol
LogP6.06
Rot. Bonds12

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide (PubChem CID 5099512) has the molecular formula C31H42N2O3S and a molecular weight of 522.76 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide
PubChem CID5099512
Molecular FormulaC31H42N2O3S
Molecular Weight522.76 g/mol
Exact Mass522.29
IUPAC NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H42N2O3S/c1-3-36-12-7-11-32(30(35)31-17-25-14-26(18-31)16-27(15-25)19-31)22-29(34)33(20-24-8-5-4-6-9-24)21-28-23(2)10-13-37-28/h4-6,8-10,13,25-27H,3,7,11-12,14-22H2,1-2H3
InChIKeyGOXAAJRXPDKDFM-UHFFFAOYSA-N
XLogP6.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[dimethylcarbamoyl(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3653150
N-benzyl-2-[(4-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4252734
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3,5-dinitrobenzamide
CID 3649573
N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206527
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 5220571
2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4565520
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(3-ethoxypropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5233204
2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 5034342
N-benzyl-2-[3-ethoxypropyl(naphthalen-2-ylsulfonyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4206061
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propyladamantane-1-carboxamide
CID 5075379
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 3586121
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3540842

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide?
The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide (CID 5099512) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide?
The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide?
The InChIKey is GOXAAJRXPDKDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O3S/c1-3-36-12-7-11-32(30(35)31-17-25-14-26(18-31)16-27(15-25)19-31)22-29(34)33(20-24-8-5-4-6-9-24)21-28-23(2)10-13-37-28/h4-6,8-10,13,25-27H,3,7,11-12,14-22H2,1-2H3.
What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide?
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide has a molecular weight of 522.76 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide is sourced from PubChem (CID 5099512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).