5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide

C20H27ClN4O2 — CID 86288041

IUPAC5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2cn(C)cn2)c1C)C1CCOCC1
InChIInChI=1S/C20H27ClN4O2/c1-4-25(17-5-7-27-8-6-17)19-10-15(21)9-18(14(19)2)20(26)22-11-16-12-24(3)13-23-16/h9-10,12-13,17H,4-8,11H2,1-3H3,(H,22,26)
InChIKeyRMJRTXUYPDSQIW-UHFFFAOYSA-N
MW390.92 g/mol
LogP3.32
Rot. Bonds6

About 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide

5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide (PubChem CID 86288041) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide
PubChem CID86288041
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2cn(C)cn2)c1C)C1CCOCC1
InChIInChI=1S/C20H27ClN4O2/c1-4-25(17-5-7-27-8-6-17)19-10-15(21)9-18(14(19)2)20(26)22-11-16-12-24(3)13-23-16/h9-10,12-13,17H,4-8,11H2,1-3H3,(H,22,26)
InChIKeyRMJRTXUYPDSQIW-UHFFFAOYSA-N
XLogP3.32
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide?
The IUPAC name of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide (CID 86288041) is 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide.
What is the SMILES notation for 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide?
The canonical SMILES for 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide is CCN(c1cc(Cl)cc(C(=O)NCc2cn(C)cn2)c1C)C1CCOCC1.
What is the InChIKey of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide?
The InChIKey is RMJRTXUYPDSQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-4-25(17-5-7-27-8-6-17)19-10-15(21)9-18(14(19)2)20(26)22-11-16-12-24(3)13-23-16/h9-10,12-13,17H,4-8,11H2,1-3H3,(H,22,26).
What are the key properties of 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide?
5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide has a molecular weight of 390.92 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide is sourced from PubChem (CID 86288041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).