N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide

C28H40N2O2 — CID 58597880

IUPACN-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide
SMILESCOc1c(CC(C)C)cccc1-c1cccc(C(=O)N[C@H](CN(C)C)C2CCCCC2)c1
InChIInChI=1S/C28H40N2O2/c1-20(2)17-23-14-10-16-25(27(23)32-5)22-13-9-15-24(18-22)28(31)29-26(19-30(3)4)21-11-7-6-8-12-21/h9-10,13-16,18,20-21,26H,6-8,11-12,17,19H2,1-5H3,(H,29,31)/t26-/m1/s1
InChIKeyFGZYZZWCGZMKKQ-AREMUKBSSA-N
MW436.64 g/mol
LogP5.80
Rot. Bonds9

About N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide

N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide (PubChem CID 58597880) has the molecular formula C28H40N2O2 and a molecular weight of 436.64 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide
PubChem CID58597880
Molecular FormulaC28H40N2O2
Molecular Weight436.64 g/mol
Exact Mass436.31
IUPAC NameN-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide
SMILESCOc1c(CC(C)C)cccc1-c1cccc(C(=O)N[C@H](CN(C)C)C2CCCCC2)c1
InChIInChI=1S/C28H40N2O2/c1-20(2)17-23-14-10-16-25(27(23)32-5)22-13-9-15-24(18-22)28(31)29-26(19-30(3)4)21-11-7-6-8-12-21/h9-10,13-16,18,20-21,26H,6-8,11-12,17,19H2,1-5H3,(H,29,31)/t26-/m1/s1
InChIKeyFGZYZZWCGZMKKQ-AREMUKBSSA-N
XLogP5.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide (CID 58597880) is N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide is COc1c(CC(C)C)cccc1-c1cccc(C(=O)N[C@H](CN(C)C)C2CCCCC2)c1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide?
The InChIKey is FGZYZZWCGZMKKQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H40N2O2/c1-20(2)17-23-14-10-16-25(27(23)32-5)22-13-9-15-24(18-22)28(31)29-26(19-30(3)4)21-11-7-6-8-12-21/h9-10,13-16,18,20-21,26H,6-8,11-12,17,19H2,1-5H3,(H,29,31)/t26-/m1/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide?
N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide has a molecular weight of 436.64 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-(dimethylamino)ethyl]-3-[2-methoxy-3-(2-methylpropyl)phenyl]benzamide is sourced from PubChem (CID 58597880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).