N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide

C22H20ClN3 — CID 144914640

IUPACN'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide
SMILESC=NC(N/C(=N\Cc1ccccc1)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C22H20ClN3/c1-24-21(18-11-6-3-7-12-18)26-22(19-13-8-14-20(23)15-19)25-16-17-9-4-2-5-10-17/h2-15,21H,1,16H2,(H,25,26)
InChIKeyKFKGEPQDYTYNMH-UHFFFAOYSA-N
MW361.88 g/mol
LogP5.28
Rot. Bonds6

About N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide

N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide (PubChem CID 144914640) has the molecular formula C22H20ClN3 and a molecular weight of 361.88 g/mol. Its IUPAC name is N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide
PubChem CID144914640
Molecular FormulaC22H20ClN3
Molecular Weight361.88 g/mol
Exact Mass361.13
IUPAC NameN'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide
SMILESC=NC(N/C(=N\Cc1ccccc1)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C22H20ClN3/c1-24-21(18-11-6-3-7-12-18)26-22(19-13-8-14-20(23)15-19)25-16-17-9-4-2-5-10-17/h2-15,21H,1,16H2,(H,25,26)
InChIKeyKFKGEPQDYTYNMH-UHFFFAOYSA-N
XLogP5.28
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.88
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(2-chloro-2-phenylethyl)benzene
CID 4737542
3-[2-(3-chlorophenyl)ethylamino]-N-(1-phenylethyl)propanamide
CID 109020118
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
N-[(E)-1-(3-chlorophenyl)propylideneamino]-2-phenylacetamide
CID 6258037
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
N-[3-[(3-chlorophenyl)methyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46612416
2-[(3-chlorophenyl)methyl]guanidine;hydroiodide
CID 167747614
2-(3-chlorophenyl)-1-phenylethanamine;hydrochloride
CID 3052534
3-chloro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzamide
CID 40648027
3-[(3-chlorophenyl)methylsulfanyl]-N-(1-phenylethyl)propanamide
CID 42889731
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-2-amine
CID 81366808
1-chloro-3-(3-phenylbutyl)benzene
CID 173298175

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide?
The IUPAC name of N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide (CID 144914640) is N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide is C=NC(N/C(=N\Cc1ccccc1)c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide?
The InChIKey is KFKGEPQDYTYNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3/c1-24-21(18-11-6-3-7-12-18)26-22(19-13-8-14-20(23)15-19)25-16-17-9-4-2-5-10-17/h2-15,21H,1,16H2,(H,25,26).
What are the key properties of N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide?
N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide has a molecular weight of 361.88 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide is sourced from PubChem (CID 144914640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).