N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

C25H27ClN4O5 — CID 3205167

IUPACN'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C25H27ClN4O5/c1-34-16-14-28-25(33)24(18-7-9-19(26)10-8-18)30(17-20-5-4-15-35-20)23(32)12-11-22(31)29-21-6-2-3-13-27-21/h2-10,13,15,24H,11-12,14,16-17H2,1H3,(H,28,33)(H,27,29,31)
InChIKeyRANOBMBGUGERIX-UHFFFAOYSA-N
MW498.97 g/mol
LogP3.58
Rot. Bonds12

About N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205167) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205167
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC NameN'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C25H27ClN4O5/c1-34-16-14-28-25(33)24(18-7-9-19(26)10-8-18)30(17-20-5-4-15-35-20)23(32)12-11-22(31)29-21-6-2-3-13-27-21/h2-10,13,15,24H,11-12,14,16-17H2,1H3,(H,28,33)(H,27,29,31)
InChIKeyRANOBMBGUGERIX-UHFFFAOYSA-N
XLogP3.58
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (CID 3205167) is N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is COCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is RANOBMBGUGERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-34-16-14-28-25(33)24(18-7-9-19(26)10-8-18)30(17-20-5-4-15-35-20)23(32)12-11-22(31)29-21-6-2-3-13-27-21/h2-10,13,15,24H,11-12,14,16-17H2,1H3,(H,28,33)(H,27,29,31).
What are the key properties of N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 498.97 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-chlorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).