N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide

C29H36N4O — CID 42864220

IUPACN-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccnc1)CC1CN(Cc2ccc(N(C)C)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C29H36N4O/c1-22-7-11-26(12-8-22)29-21-32(17-24-9-13-28(14-10-24)31(3)4)19-27(29)20-33(23(2)34)18-25-6-5-15-30-16-25/h5-16,27,29H,17-21H2,1-4H3
InChIKeyZRXNXTWCWJAORA-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.72
Rot. Bonds8

About N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide

N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42864220) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID42864220
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC NameN-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cccnc1)CC1CN(Cc2ccc(N(C)C)cc2)CC1c1ccc(C)cc1
InChIInChI=1S/C29H36N4O/c1-22-7-11-26(12-8-22)29-21-32(17-24-9-13-28(14-10-24)31(3)4)19-27(29)20-33(23(2)34)18-25-6-5-15-30-16-25/h5-16,27,29H,17-21H2,1-4H3
InChIKeyZRXNXTWCWJAORA-UHFFFAOYSA-N
XLogP4.72
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.72
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

N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42864225
N-[[1-benzyl-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2-methoxy-N-(pyridin-3-ylmethyl)acetamide
CID 42863609
N-[(3R,4S)-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 164638014
N-[[1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexylacetamide
CID 42870240
3-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]propanamide
CID 113120489
N-[[1-benzyl-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 42863585
N-[(4-fluorophenyl)methyl]-N-[[4-(4-methoxyphenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 42864244
N-[[1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 42847863
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(4-methylphenyl)acetamide
CID 113163640
2-[acetyl-[(4-methylphenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 113161783
11-[(4-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)-4,8,11,12-tetrazatricyclo[6.4.0.02,6]dodec-1(12)-ene-9,10-dione
CID 131670371
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 110360406

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide (CID 42864220) is N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide is CC(=O)N(Cc1cccnc1)CC1CN(Cc2ccc(N(C)C)cc2)CC1c1ccc(C)cc1.
What is the InChIKey of N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ZRXNXTWCWJAORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-22-7-11-26(12-8-22)29-21-32(17-24-9-13-28(14-10-24)31(3)4)19-27(29)20-33(23(2)34)18-25-6-5-15-30-16-25/h5-16,27,29H,17-21H2,1-4H3.
What are the key properties of N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 456.63 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-(dimethylamino)phenyl]methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42864220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).