N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide

C28H33N3O3 — CID 11385625

IUPACN-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide
SMILESCOc1ccc(CN(C(=O)CC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccn2)cc1
InChIInChI=1S/C28H33N3O3/c1-19(2)23-9-8-10-24(20(3)4)28(23)30-26(32)17-27(33)31(25-11-6-7-16-29-25)18-21-12-14-22(34-5)15-13-21/h6-16,19-20H,17-18H2,1-5H3,(H,30,32)
InChIKeyXQNGJKANCCWKQG-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.90
Rot. Bonds9

About N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide

N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide (PubChem CID 11385625) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide
PubChem CID11385625
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide
SMILESCOc1ccc(CN(C(=O)CC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccn2)cc1
InChIInChI=1S/C28H33N3O3/c1-19(2)23-9-8-10-24(20(3)4)28(23)30-26(32)17-27(33)31(25-11-6-7-16-29-25)18-21-12-14-22(34-5)15-13-21/h6-16,19-20H,17-18H2,1-5H3,(H,30,32)
InChIKeyXQNGJKANCCWKQG-UHFFFAOYSA-N
XLogP5.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
CID 139806920
N'-benzyl-N-[2,6-di(propan-2-yl)phenyl]-N'-propan-2-ylpropanediamide
CID 11223159
N-[2,6-di(propan-2-yl)phenyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022544
N-[[4-(dimethylamino)phenyl]methyl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 35573662
N-benzyl-2-methoxy-N-pyridin-2-ylacetamide
CID 798237
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 86987050
3-butoxy-N-[(4-methoxyphenyl)methyl]-N-pyridin-2-ylbenzamide
CID 35181360
2-(4-methoxyphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7688543
3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea
CID 154535457
2-[benzyl(ethyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8541792
3-[2,6-di(propan-2-yl)phenyl]-1,1-bis(pyridin-2-ylmethyl)urea
CID 23737954
2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 16939199

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide (CID 11385625) is N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide is COc1ccc(CN(C(=O)CC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccn2)cc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide?
The InChIKey is XQNGJKANCCWKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19(2)23-9-8-10-24(20(3)4)28(23)30-26(32)17-27(33)31(25-11-6-7-16-29-25)18-21-12-14-22(34-5)15-13-21/h6-16,19-20H,17-18H2,1-5H3,(H,30,32).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide?
N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide has a molecular weight of 459.59 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide is sourced from PubChem (CID 11385625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).