4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide

C16H13Cl3N4O — CID 11292036

IUPAC4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide
SMILESCc1ccc(C(=O)NC(N=C=Nc2cccnc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl3N4O/c1-11-4-6-12(7-5-11)14(24)23-15(16(17,18)19)22-10-21-13-3-2-8-20-9-13/h2-9,15H,1H3,(H,23,24)
InChIKeyRSRSMWTUIHIWQC-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.32
Rot. Bonds4

About 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide

4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide (PubChem CID 11292036) has the molecular formula C16H13Cl3N4O and a molecular weight of 383.67 g/mol. Its IUPAC name is 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide
PubChem CID11292036
Molecular FormulaC16H13Cl3N4O
Molecular Weight383.67 g/mol
Exact Mass382.02
IUPAC Name4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide
SMILESCc1ccc(C(=O)NC(N=C=Nc2cccnc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl3N4O/c1-11-4-6-12(7-5-11)14(24)23-15(16(17,18)19)22-10-21-13-3-2-8-20-9-13/h2-9,15H,1H3,(H,23,24)
InChIKeyRSRSMWTUIHIWQC-UHFFFAOYSA-N
XLogP4.32
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
N-[(1S)-1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 11909249
N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 4173727
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
4-iodo-N-(2,2,2-trichloro-1-isothiocyanatoethyl)benzamide
CID 18770714
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500168
4-chloro-N-[1-[(N-cyano-N'-pyridin-3-ylcarbamimidoyl)-hydroxyamino]-2,2-dimethylpropyl]benzamide
CID 18770658
4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide
CID 904082
N-[(4-methylphenyl)-phenylmethyl]pyridine-3-carboxamide
CID 51151137
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174
4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide (CID 11292036) is 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide is Cc1ccc(C(=O)NC(N=C=Nc2cccnc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide?
The InChIKey is RSRSMWTUIHIWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N4O/c1-11-4-6-12(7-5-11)14(24)23-15(16(17,18)19)22-10-21-13-3-2-8-20-9-13/h2-9,15H,1H3,(H,23,24).
What are the key properties of 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide?
4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide has a molecular weight of 383.67 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2,2,2-trichloro-1-(pyridin-3-yliminomethylideneamino)ethyl]benzamide is sourced from PubChem (CID 11292036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).