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

C30H45ClN4O3 — CID 144906151

IUPAC4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline
SMILESCCOc1ccc(Cl)cc1CNCC(C)(C)CC(=O)N/C(C=O)=C(/NC)C(C)CC.CNc1ccccc1
InChIInChI=1S/C23H36ClN3O3.C7H9N/c1-7-16(3)22(25-6)19(14-28)27-21(29)12-23(4,5)15-26-13-17-11-18(24)9-10-20(17)30-8-2;1-8-7-5-3-2-4-6-7/h9-11,14,16,25-26H,7-8,12-13,15H2,1-6H3,(H,27,29);2-6,8H,1H3/b22-19+;
InChIKeyLQKFLTGLIRLFLU-KWNKHXGFSA-N
MW545.17 g/mol
LogP5.77
Rot. Bonds14

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

4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline (PubChem CID 144906151) has the molecular formula C30H45ClN4O3 and a molecular weight of 545.17 g/mol. Its IUPAC name is 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline.

Molecular Properties

Compound Name4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline
PubChem CID144906151
Molecular FormulaC30H45ClN4O3
Molecular Weight545.17 g/mol
Exact Mass544.32
IUPAC Name4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline
SMILESCCOc1ccc(Cl)cc1CNCC(C)(C)CC(=O)N/C(C=O)=C(/NC)C(C)CC.CNc1ccccc1
InChIInChI=1S/C23H36ClN3O3.C7H9N/c1-7-16(3)22(25-6)19(14-28)27-21(29)12-23(4,5)15-26-13-17-11-18(24)9-10-20(17)30-8-2;1-8-7-5-3-2-4-6-7/h9-11,14,16,25-26H,7-8,12-13,15H2,1-6H3,(H,27,29);2-6,8H,1H3/b22-19+;
InChIKeyLQKFLTGLIRLFLU-KWNKHXGFSA-N
XLogP5.77
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.17
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline?
The IUPAC name of 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline (CID 144906151) is 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline.
What is the SMILES notation for 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline?
The canonical SMILES for 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline is CCOc1ccc(Cl)cc1CNCC(C)(C)CC(=O)N/C(C=O)=C(/NC)C(C)CC.CNc1ccccc1.
What is the InChIKey of 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline?
The InChIKey is LQKFLTGLIRLFLU-KWNKHXGFSA-N. The full InChI is InChI=1S/C23H36ClN3O3.C7H9N/c1-7-16(3)22(25-6)19(14-28)27-21(29)12-23(4,5)15-26-13-17-11-18(24)9-10-20(17)30-8-2;1-8-7-5-3-2-4-6-7/h9-11,14,16,25-26H,7-8,12-13,15H2,1-6H3,(H,27,29);2-6,8H,1H3/b22-19+;.
What are the key properties of 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline?
4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline has a molecular weight of 545.17 g/mol, XLogP of 5.77, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline is sourced from PubChem (CID 144906151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).