4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide

C18H19Cl3N2O2 — CID 1099721

IUPAC4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](NCCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H19Cl3N2O2/c1-25-15-9-7-14(8-10-15)16(24)23-17(18(19,20)21)22-12-11-13-5-3-2-4-6-13/h2-10,17,22H,11-12H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyNJEDJRUOQIKCJN-KRWDZBQOSA-N
MW401.72 g/mol
LogP3.95
Rot. Bonds7

About 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide

4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide (PubChem CID 1099721) has the molecular formula C18H19Cl3N2O2 and a molecular weight of 401.72 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide
PubChem CID1099721
Molecular FormulaC18H19Cl3N2O2
Molecular Weight401.72 g/mol
Exact Mass400.05
IUPAC Name4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](NCCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H19Cl3N2O2/c1-25-15-9-7-14(8-10-15)16(24)23-17(18(19,20)21)22-12-11-13-5-3-2-4-6-13/h2-10,17,22H,11-12H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyNJEDJRUOQIKCJN-KRWDZBQOSA-N
XLogP3.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.72
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-((Phenethylamino)methyl)phenoxy)benzamide
CID 44434950
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CID 795936
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CID 796649
N-(4-methoxyphenethyl)benzamide
CID 3083797
N-(4-methoxybenzyl)biphenyl-4-carboxamide
CID 710674
N-[(4-methoxyphenyl)(2-phenylacetamido)methyl]-2-phenylacetamide
CID 991033
N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 720058
N-(3,3-Dimethyl-butyl)-4-hexyloxy-benzamide
CID 10979664
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxybenzamide hydrochloride
CID 14783871
4-methoxy-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137363359
4-ethoxy-N-(2-methylpropyl)benzamide
CID 222006
4-methoxy-N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 739206

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide (CID 1099721) is 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide is COc1ccc(C(=O)N[C@H](NCCc2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide?
The InChIKey is NJEDJRUOQIKCJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19Cl3N2O2/c1-25-15-9-7-14(8-10-15)16(24)23-17(18(19,20)21)22-12-11-13-5-3-2-4-6-13/h2-10,17,22H,11-12H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide?
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide has a molecular weight of 401.72 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide is sourced from PubChem (CID 1099721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).