ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate

C19H28N2O3 — CID 112504461

IUPACethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(c1ccc(C)cc1)N1CCCCCC1
InChIInChI=1S/C19H28N2O3/c1-3-24-19(23)18(22)20-14-17(16-10-8-15(2)9-11-16)21-12-6-4-5-7-13-21/h8-11,17H,3-7,12-14H2,1-2H3,(H,20,22)
InChIKeyTYMRCXYMQSVGGX-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.59
Rot. Bonds5

About ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate

ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate (PubChem CID 112504461) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
PubChem CID112504461
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(c1ccc(C)cc1)N1CCCCCC1
InChIInChI=1S/C19H28N2O3/c1-3-24-19(23)18(22)20-14-17(16-10-8-15(2)9-11-16)21-12-6-4-5-7-13-21/h8-11,17H,3-7,12-14H2,1-2H3,(H,20,22)
InChIKeyTYMRCXYMQSVGGX-UHFFFAOYSA-N
XLogP2.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(4-ethylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoacetate
CID 112506594
ethyl 2-[[2-(4-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]amino]-2-oxoacetate
CID 112504371
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 112503883
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119866490
2-ethoxy-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951392
3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 35343824
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
ethyl N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]carbamate
CID 43956135
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
2-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669308
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-3-ethoxybenzamide
CID 34954508
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate (CID 112504461) is ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NCC(c1ccc(C)cc1)N1CCCCCC1.
What is the InChIKey of ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate?
The InChIKey is TYMRCXYMQSVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-24-19(23)18(22)20-14-17(16-10-8-15(2)9-11-16)21-12-6-4-5-7-13-21/h8-11,17H,3-7,12-14H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate?
ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate has a molecular weight of 332.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]amino]-2-oxoacetate is sourced from PubChem (CID 112504461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).