N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide

C18H19Cl3N2O3 — CID 1350071

IUPACN-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](NCc2ccccc2)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C18H19Cl3N2O3/c1-25-14-9-8-13(10-15(14)26-2)16(24)23-17(18(19,20)21)22-11-12-6-4-3-5-7-12/h3-10,17,22H,11H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyBLJDTJAITLSMEC-KRWDZBQOSA-N
MW417.72 g/mol
LogP3.92
Rot. Bonds7

About N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide

N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide (PubChem CID 1350071) has the molecular formula C18H19Cl3N2O3 and a molecular weight of 417.72 g/mol. Its IUPAC name is N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide
PubChem CID1350071
Molecular FormulaC18H19Cl3N2O3
Molecular Weight417.72 g/mol
Exact Mass416.05
IUPAC NameN-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](NCc2ccccc2)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C18H19Cl3N2O3/c1-25-14-9-8-13(10-15(14)26-2)16(24)23-17(18(19,20)21)22-11-12-6-4-3-5-7-12/h3-10,17,22H,11H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyBLJDTJAITLSMEC-KRWDZBQOSA-N
XLogP3.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
CID 1321917
3,4-dimethoxy-N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 2887409
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride
CID 175958288
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
4-ethoxy-3-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 1243127
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926824
[(2R)-2-[(3,4-dimethoxybenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8936252
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-2-hydroxy-4-phenylbut-1-ene-1-diazonium
CID 7407855
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide (CID 1350071) is N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N[C@H](NCc2ccccc2)C(Cl)(Cl)Cl)cc1OC.
What is the InChIKey of N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide?
The InChIKey is BLJDTJAITLSMEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19Cl3N2O3/c1-25-14-9-8-13(10-15(14)26-2)16(24)23-17(18(19,20)21)22-11-12-6-4-3-5-7-12/h3-10,17,22H,11H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide?
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide has a molecular weight of 417.72 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1350071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).