3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide

C16H16Cl3N3O3 — CID 1321917

IUPAC3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](Nc2ccccn2)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C16H16Cl3N3O3/c1-24-11-7-6-10(9-12(11)25-2)14(23)22-15(16(17,18)19)21-13-5-3-4-8-20-13/h3-9,15H,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyZCLXNAVYGNNYNP-HNNXBMFYSA-N
MW404.68 g/mol
LogP3.64
Rot. Bonds6

About 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide

3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide (PubChem CID 1321917) has the molecular formula C16H16Cl3N3O3 and a molecular weight of 404.68 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
PubChem CID1321917
Molecular FormulaC16H16Cl3N3O3
Molecular Weight404.68 g/mol
Exact Mass403.03
IUPAC Name3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](Nc2ccccn2)C(Cl)(Cl)Cl)cc1OC
InChIInChI=1S/C16H16Cl3N3O3/c1-24-11-7-6-10(9-12(11)25-2)14(23)22-15(16(17,18)19)21-13-5-3-4-8-20-13/h3-9,15H,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1
InChIKeyZCLXNAVYGNNYNP-HNNXBMFYSA-N
XLogP3.64
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.68
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-N-[(1R)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
CID 30467509
3,4-dimethoxy-N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 2887409
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide
CID 1350071
N-[(1S)-2,2,2-trichloro-1-(2-methoxyanilino)ethyl]pyridine-2-carboxamide
CID 1106851
4-methoxy-3-methyl-N-pyridin-2-ylbenzamide
CID 110761052
3,4-dimethoxy-N-[[4-oxo-4-(pyridin-2-ylamino)butan-2-ylidene]amino]benzamide
CID 3101285
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-pyridin-2-ylbenzamide
CID 43016736
3-methoxy-4-(2-methylpropoxy)-N-(1-pyridin-2-ylethyl)benzamide
CID 112758953
N-(dipyridin-2-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 162738459
2-(3,4-dimethoxyphenyl)-2-methyl-N-pyridin-2-ylpropanamide
CID 110439552
3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-pyridin-2-yloxamide
CID 108510112

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide (CID 1321917) is 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide is COc1ccc(C(=O)N[C@H](Nc2ccccn2)C(Cl)(Cl)Cl)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide?
The InChIKey is ZCLXNAVYGNNYNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16Cl3N3O3/c1-24-11-7-6-10(9-12(11)25-2)14(23)22-15(16(17,18)19)21-13-5-3-4-8-20-13/h3-9,15H,1-2H3,(H,20,21)(H,22,23)/t15-/m0/s1.
What are the key properties of 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide?
3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide has a molecular weight of 404.68 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(1S)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 1321917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).