N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide

C26H27ClN2O4 — CID 55891488

IUPACN-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESCCOc1c(Cl)cc(CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C26H27ClN2O4/c1-3-33-25-21(27)14-18(15-23(25)32-2)17-28-24(30)16-22(19-10-6-4-7-11-19)29-26(31)20-12-8-5-9-13-20/h4-15,22H,3,16-17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyLYWWJAOCYOTTCU-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.92
Rot. Bonds10

About N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide

N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 55891488) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID55891488
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC NameN-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide
SMILESCCOc1c(Cl)cc(CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C26H27ClN2O4/c1-3-33-25-21(27)14-18(15-23(25)32-2)17-28-24(30)16-22(19-10-6-4-7-11-19)29-26(31)20-12-8-5-9-13-20/h4-15,22H,3,16-17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyLYWWJAOCYOTTCU-UHFFFAOYSA-N
XLogP4.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chloro-5-methoxy-4-propoxybenzoyl)amino]-3-phenylpropanoic acid
CID 45461561
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 55949411
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156057
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
3-chloro-4-ethoxy-5-methoxy-N-[phenyl(pyridin-4-yl)methyl]benzamide
CID 86978352
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide
CID 47063310
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide
CID 47063327
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 2979607

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide (CID 55891488) is N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide is CCOc1c(Cl)cc(CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is LYWWJAOCYOTTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-3-33-25-21(27)14-18(15-23(25)32-2)17-28-24(30)16-22(19-10-6-4-7-11-19)29-26(31)20-12-8-5-9-13-20/h4-15,22H,3,16-17H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide?
N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 466.97 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 55891488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).