N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide

C27H30N4O4 — CID 3208423

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C27H30N4O4/c1-20-14-15-28-24(16-20)30-25(32)12-13-27(34)31(18-22-8-10-23(35-2)11-9-22)19-26(33)29-17-21-6-4-3-5-7-21/h3-11,14-16H,12-13,17-19H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeySNHVQTKVGOJETN-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.46
Rot. Bonds11

About N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide

N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide (PubChem CID 3208423) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide
PubChem CID3208423
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C27H30N4O4/c1-20-14-15-28-24(16-20)30-25(32)12-13-27(34)31(18-22-8-10-23(35-2)11-9-22)19-26(33)29-17-21-6-4-3-5-7-21/h3-11,14-16H,12-13,17-19H2,1-2H3,(H,29,33)(H,28,30,32)
InChIKeySNHVQTKVGOJETN-UHFFFAOYSA-N
XLogP3.46
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide (CID 3208423) is N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide is COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide?
The InChIKey is SNHVQTKVGOJETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-20-14-15-28-24(16-20)30-25(32)12-13-27(34)31(18-22-8-10-23(35-2)11-9-22)19-26(33)29-17-21-6-4-3-5-7-21/h3-11,14-16H,12-13,17-19H2,1-2H3,(H,29,33)(H,28,30,32).
What are the key properties of N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide has a molecular weight of 474.56 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)butanediamide is sourced from PubChem (CID 3208423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).