4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide

C20H30ClN3O3 — CID 144906134

IUPAC4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
SMILESCCOc1ccc(Cl)cc1CNCC(C)(C)CC(=O)N/C(C=O)=C(\C)NC
InChIInChI=1S/C20H30ClN3O3/c1-6-27-18-8-7-16(21)9-15(18)11-23-13-20(3,4)10-19(26)24-17(12-25)14(2)22-5/h7-9,12,22-23H,6,10-11,13H2,1-5H3,(H,24,26)/b17-14+
InChIKeyYISXWPWBXLGSIZ-SAPNQHFASA-N
MW395.93 g/mol
LogP3.01
Rot. Bonds11

About 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide

4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide (PubChem CID 144906134) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide.

Molecular Properties

Compound Name4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
PubChem CID144906134
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
SMILESCCOc1ccc(Cl)cc1CNCC(C)(C)CC(=O)N/C(C=O)=C(\C)NC
InChIInChI=1S/C20H30ClN3O3/c1-6-27-18-8-7-16(21)9-15(18)11-23-13-20(3,4)10-19(26)24-17(12-25)14(2)22-5/h7-9,12,22-23H,6,10-11,13H2,1-5H3,(H,24,26)/b17-14+
InChIKeyYISXWPWBXLGSIZ-SAPNQHFASA-N
XLogP3.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide?
The IUPAC name of 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide (CID 144906134) is 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide.
What is the SMILES notation for 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide?
The canonical SMILES for 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide is CCOc1ccc(Cl)cc1CNCC(C)(C)CC(=O)N/C(C=O)=C(\C)NC.
What is the InChIKey of 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide?
The InChIKey is YISXWPWBXLGSIZ-SAPNQHFASA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-6-27-18-8-7-16(21)9-15(18)11-23-13-20(3,4)10-19(26)24-17(12-25)14(2)22-5/h7-9,12,22-23H,6,10-11,13H2,1-5H3,(H,24,26)/b17-14+.
What are the key properties of 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide?
4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide has a molecular weight of 395.93 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide is sourced from PubChem (CID 144906134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).