N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C24H32N2O3 — CID 40639553

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)cc1C
InChIInChI=1S/C24H32N2O3/c1-18-7-12-22(14-19(18)2)29-17-24(27)26(16-23-6-5-13-28-23)15-20-8-10-21(11-9-20)25(3)4/h7-12,14,23H,5-6,13,15-17H2,1-4H3/t23-/m0/s1
InChIKeyHQFITYQUKZILGB-QHCPKHFHSA-N
MW396.53 g/mol
LogP3.96
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 40639553) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID40639553
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)cc1C
InChIInChI=1S/C24H32N2O3/c1-18-7-12-22(14-19(18)2)29-17-24(27)26(16-23-6-5-13-28-23)15-20-8-10-21(11-9-20)25(3)4/h7-12,14,23H,5-6,13,15-17H2,1-4H3/t23-/m0/s1
InChIKeyHQFITYQUKZILGB-QHCPKHFHSA-N
XLogP3.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40841722
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871161
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-fluorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40841911
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40784128
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 51177762
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 95283628
N-[[4-(dimethylamino)phenyl]methyl]-3-(oxolan-2-ylmethoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 78840852
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propoxybenzamide
CID 40639547
N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42387343
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7961796

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 40639553) is N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)cc1C.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is HQFITYQUKZILGB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-18-7-12-22(14-19(18)2)29-17-24(27)26(16-23-6-5-13-28-23)15-20-8-10-21(11-9-20)25(3)4/h7-12,14,23H,5-6,13,15-17H2,1-4H3/t23-/m0/s1.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 396.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40639553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).