N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide

C27H30N4O4 — CID 651437

IUPACN'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(O)cc1
InChIInChI=1S/C27H30N4O4/c1-18(2)29-27(35)26(20-11-13-21(32)14-12-20)31(22-9-5-4-8-19(22)3)25(34)16-15-24(33)30-23-10-6-7-17-28-23/h4-14,17-18,26,32H,15-16H2,1-3H3,(H,29,35)(H,28,30,33)
InChIKeyIPAPBEVSLJYYJQ-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.11
Rot. Bonds9

About N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide

N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 651437) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
PubChem CID651437
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC NameN'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(O)cc1
InChIInChI=1S/C27H30N4O4/c1-18(2)29-27(35)26(20-11-13-21(32)14-12-20)31(22-9-5-4-8-19(22)3)25(34)16-15-24(33)30-23-10-6-7-17-28-23/h4-14,17-18,26,32H,15-16H2,1-3H3,(H,29,35)(H,28,30,33)
InChIKeyIPAPBEVSLJYYJQ-UHFFFAOYSA-N
XLogP4.11
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide (CID 651437) is N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide is Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(O)cc1.
What is the InChIKey of N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is IPAPBEVSLJYYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-18(2)29-27(35)26(20-11-13-21(32)14-12-20)31(22-9-5-4-8-19(22)3)25(34)16-15-24(33)30-23-10-6-7-17-28-23/h4-14,17-18,26,32H,15-16H2,1-3H3,(H,29,35)(H,28,30,33).
What are the key properties of N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide?
N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 474.56 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 651437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).