N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide

C14H18Cl3N3O — CID 4173727

IUPACN-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(N=C(N)C(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H18Cl3N3O/c1-8(2)11(18)19-13(14(15,16)17)20-12(21)10-6-4-9(3)5-7-10/h4-8,13H,1-3H3,(H2,18,19)(H,20,21)
InChIKeyGLQNVUTUMDVGCV-UHFFFAOYSA-N
MW350.68 g/mol
LogP3.43
Rot. Bonds4

About N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide

N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide (PubChem CID 4173727) has the molecular formula C14H18Cl3N3O and a molecular weight of 350.68 g/mol. Its IUPAC name is N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
PubChem CID4173727
Molecular FormulaC14H18Cl3N3O
Molecular Weight350.68 g/mol
Exact Mass349.05
IUPAC NameN-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(N=C(N)C(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C14H18Cl3N3O/c1-8(2)11(18)19-13(14(15,16)17)20-12(21)10-6-4-9(3)5-7-10/h4-8,13H,1-3H3,(H2,18,19)(H,20,21)
InChIKeyGLQNVUTUMDVGCV-UHFFFAOYSA-N
XLogP3.43
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide
CID 11909249
N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide
CID 171150945
methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6947071
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide
CID 904082
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
N-(1-aminoethyl)-4-methylbenzamide;hydrochloride
CID 18770702
methyl N-[1-(carbamothioylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidate
CID 2830390
N-[(2R,3R)-3-hydroxybutan-2-yl]-4-methylbenzamide
CID 167046854
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide?
The IUPAC name of N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide (CID 4173727) is N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide?
The canonical SMILES for N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(N=C(N)C(C)C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide?
The InChIKey is GLQNVUTUMDVGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3N3O/c1-8(2)11(18)19-13(14(15,16)17)20-12(21)10-6-4-9(3)5-7-10/h4-8,13H,1-3H3,(H2,18,19)(H,20,21).
What are the key properties of N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide?
N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide has a molecular weight of 350.68 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-amino-2-methylpropylidene)amino]-2,2,2-trichloroethyl]-4-methylbenzamide is sourced from PubChem (CID 4173727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).