N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide

C24H24Cl3N3 — CID 561265

IUPACN'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(=N\Cc2ccccc2)NC(NCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C24H24Cl3N3/c1-18-12-14-21(15-13-18)22(28-16-19-8-4-2-5-9-19)30-23(24(25,26)27)29-17-20-10-6-3-7-11-20/h2-15,23,29H,16-17H2,1H3,(H,28,30)
InChIKeyLWPWZMIJWLSRLL-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.02
Rot. Bonds7

About N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide

N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide (PubChem CID 561265) has the molecular formula C24H24Cl3N3 and a molecular weight of 460.84 g/mol. Its IUPAC name is N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide
PubChem CID561265
Molecular FormulaC24H24Cl3N3
Molecular Weight460.84 g/mol
Exact Mass459.10
IUPAC NameN'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide
SMILESCc1ccc(/C(=N\Cc2ccccc2)NC(NCc2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C24H24Cl3N3/c1-18-12-14-21(15-13-18)22(28-16-19-8-4-2-5-9-19)30-23(24(25,26)27)29-17-20-10-6-3-7-11-20/h2-15,23,29H,16-17H2,1H3,(H,28,30)
InChIKeyLWPWZMIJWLSRLL-UHFFFAOYSA-N
XLogP6.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-benzylimino-1-(4-methylphenyl)butan-1-one
CID 7307989
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-3,4-dimethoxybenzamide
CID 1350071
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
CID 7035967
(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 155254846
N'-benzyl-N-methoxybenzenecarboximidamide
CID 118529903
N'-[(4-methylphenyl)methyl]-2-phenylethanimidamide
CID 10586033
N-[(1S)-2,2,2-trichloro-1-(pyridin-3-ylmethylamino)ethyl]acetamide
CID 780039
N-[2,2,2-trichloro-1-[(4-methylphenyl)methylamino]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4635045
N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene
CID 143534895
1-(benzylamino)propyl 4-methylbenzoate
CID 175401955
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
N,N'-dibenzyl-4-hydroxy-2-(4-methylphenyl)-1H-imidazole-5-carboximidamide
CID 3530553

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide?
The IUPAC name of N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide (CID 561265) is N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide is Cc1ccc(/C(=N\Cc2ccccc2)NC(NCc2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide?
The InChIKey is LWPWZMIJWLSRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3N3/c1-18-12-14-21(15-13-18)22(28-16-19-8-4-2-5-9-19)30-23(24(25,26)27)29-17-20-10-6-3-7-11-20/h2-15,23,29H,16-17H2,1H3,(H,28,30).
What are the key properties of N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide?
N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide has a molecular weight of 460.84 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[1-(benzylamino)-2,2,2-trichloroethyl]-4-methylbenzenecarboximidamide is sourced from PubChem (CID 561265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).