4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide

C13H16Cl4N2O2 — CID 3103413

IUPAC4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
SMILESCOCCCNC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl4N2O2/c1-21-8-2-7-18-12(13(15,16)17)19-11(20)9-3-5-10(14)6-4-9/h3-6,12,18H,2,7-8H2,1H3,(H,19,20)
InChIKeyBDGBJEYKWKEPGC-UHFFFAOYSA-N
MW374.10 g/mol
LogP3.39
Rot. Bonds7

About 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide

4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide (PubChem CID 3103413) has the molecular formula C13H16Cl4N2O2 and a molecular weight of 374.10 g/mol. Its IUPAC name is 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
PubChem CID3103413
Molecular FormulaC13H16Cl4N2O2
Molecular Weight374.10 g/mol
Exact Mass372.00
IUPAC Name4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
SMILESCOCCCNC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl4N2O2/c1-21-8-2-7-18-12(13(15,16)17)19-11(20)9-3-5-10(14)6-4-9/h3-6,12,18H,2,7-8H2,1H3,(H,19,20)
InChIKeyBDGBJEYKWKEPGC-UHFFFAOYSA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.10
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2872694
4-methyl-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 2131109
4-methoxy-N-[(1R)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide
CID 7024523
N-[(1S)-2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]furan-2-carboxamide
CID 31725764
4-chloro-N-[(2R)-1-(3-methoxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 35513680
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(2-phenylethylamino)ethyl]benzamide
CID 1099721
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742
4-N-(4-chlorophenyl)-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045341
4-chloro-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 34255344
4-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-N-(2,2,2-trichloro-1-diethoxyphosphorylethyl)benzamide
CID 2830396
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide (CID 3103413) is 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide is COCCCNC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide?
The InChIKey is BDGBJEYKWKEPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl4N2O2/c1-21-8-2-7-18-12(13(15,16)17)19-11(20)9-3-5-10(14)6-4-9/h3-6,12,18H,2,7-8H2,1H3,(H,19,20).
What are the key properties of 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide?
4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide has a molecular weight of 374.10 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2,2,2-trichloro-1-(3-methoxypropylamino)ethyl]benzamide is sourced from PubChem (CID 3103413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).