3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C23H29N3O3 — CID 9120104

IUPAC3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)c1
InChIInChI=1S/C23H29N3O3/c1-17(27)24-20-7-4-6-19(14-20)23(28)26(16-22-8-5-13-29-22)15-18-9-11-21(12-10-18)25(2)3/h4,6-7,9-12,14,22H,5,8,13,15-16H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyYKTVOLMTDSRYDA-JOCHJYFZSA-N
MW395.50 g/mol
LogP3.53
Rot. Bonds7

About 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 9120104) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID9120104
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)c1
InChIInChI=1S/C23H29N3O3/c1-17(27)24-20-7-4-6-19(14-20)23(28)26(16-22-8-5-13-29-22)15-18-9-11-21(12-10-18)25(2)3/h4,6-7,9-12,14,22H,5,8,13,15-16H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyYKTVOLMTDSRYDA-JOCHJYFZSA-N
XLogP3.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
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

3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
N-[[4-(dimethylamino)phenyl]methyl]-3-(oxolan-2-ylmethoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 78840852
3-acetamido-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 86840469
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775
3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 125164540
N-[[4-(dimethylamino)phenyl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 19118894
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
(2S)-N-[3-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 35745859
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propoxybenzamide
CID 40639547
N-(oxolan-2-ylmethyl)-3-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 55899400
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 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 9120104) is 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is CC(=O)Nc1cccc(C(=O)N(Cc2ccc(N(C)C)cc2)C[C@H]2CCCO2)c1.
What is the InChIKey of 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is YKTVOLMTDSRYDA-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17(27)24-20-7-4-6-19(14-20)23(28)26(16-22-8-5-13-29-22)15-18-9-11-21(12-10-18)25(2)3/h4,6-7,9-12,14,22H,5,8,13,15-16H2,1-3H3,(H,24,27)/t22-/m1/s1.
What are the key properties of 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 395.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 9120104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).