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

C23H29ClN4O4 — CID 3204940

IUPACN'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O4/c1-16(2)26-23(31)22(17-7-9-18(24)10-8-17)28(14-15-32-3)21(30)12-11-20(29)27-19-6-4-5-13-25-19/h4-10,13,16,22H,11-12,14-15H2,1-3H3,(H,26,31)(H,25,27,29)
InChIKeyQAWWNFHHDKZFCZ-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.19
Rot. Bonds11

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

N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3204940) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
PubChem CID3204940
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC NameN'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O4/c1-16(2)26-23(31)22(17-7-9-18(24)10-8-17)28(14-15-32-3)21(30)12-11-20(29)27-19-6-4-5-13-25-19/h4-10,13,16,22H,11-12,14-15H2,1-3H3,(H,26,31)(H,25,27,29)
InChIKeyQAWWNFHHDKZFCZ-UHFFFAOYSA-N
XLogP3.19
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (CID 3204940) is N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NC(C)C)c1ccc(Cl)cc1.
What is the InChIKey of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is QAWWNFHHDKZFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-16(2)26-23(31)22(17-7-9-18(24)10-8-17)28(14-15-32-3)21(30)12-11-20(29)27-19-6-4-5-13-25-19/h4-10,13,16,22H,11-12,14-15H2,1-3H3,(H,26,31)(H,25,27,29).
What are the key properties of N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 460.96 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).