4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride

C27H33Cl2N3O — CID 45265026

IUPAC4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
SMILESCC(C)N(CCOc1ccc(/N=C(/Nc2ccccc2)c2ccc(Cl)cc2)cc1)C(C)C.Cl
InChIInChI=1S/C27H32ClN3O.ClH/c1-20(2)31(21(3)4)18-19-32-26-16-14-25(15-17-26)30-27(22-10-12-23(28)13-11-22)29-24-8-6-5-7-9-24;/h5-17,20-21H,18-19H2,1-4H3,(H,29,30);1H
InChIKeySLAXBUQKIPHJBD-UHFFFAOYSA-N
MW486.49 g/mol
LogP7.45
Rot. Bonds9

About 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride

4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride (PubChem CID 45265026) has the molecular formula C27H33Cl2N3O and a molecular weight of 486.49 g/mol. Its IUPAC name is 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
PubChem CID45265026
Molecular FormulaC27H33Cl2N3O
Molecular Weight486.49 g/mol
Exact Mass485.20
IUPAC Name4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
SMILESCC(C)N(CCOc1ccc(/N=C(/Nc2ccccc2)c2ccc(Cl)cc2)cc1)C(C)C.Cl
InChIInChI=1S/C27H32ClN3O.ClH/c1-20(2)31(21(3)4)18-19-32-26-16-14-25(15-17-26)30-27(22-10-12-23(28)13-11-22)29-24-8-6-5-7-9-24;/h5-17,20-21H,18-19H2,1-4H3,(H,29,30);1H
InChIKeySLAXBUQKIPHJBD-UHFFFAOYSA-N
XLogP7.45
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-[4-[2-(dimethylamino)ethoxy]phenyl]-N-phenylbenzenecarboximidamide;dihydrobromide
CID 12935403
N'-[4-[3-(dibutylamino)propoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
CID 45261693
N-[4-[2-[2-(4-chlorophenoxy)ethyl-methylamino]propanoyl]phenyl]acetamide
CID 42911596
4-[2-[di(propan-2-yl)amino]ethoxy]phenol
CID 22975491
2-(4-chlorophenoxy)-N-[4-(2-phenoxyethoxy)phenyl]propanamide
CID 4958215
4-[[2-[2-(4-chlorophenoxy)ethyl-methylamino]acetyl]amino]benzamide
CID 9252422
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 24994860
(2S)-2-(4-chlorophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 9233741
2-[benzenesulfonyl(benzyl)amino]-N-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide
CID 171152532
N-[4-[N-(benzenesulfonamido)-C-methylcarbonimidoyl]phenyl]-2-(4-chlorophenoxy)acetamide
CID 1004876
4-chloro-N-[4-[[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]amino]phenyl]-N-methylbenzamide
CID 60577621
methyl 4-[[2-[2-(4-chlorophenoxy)ethyl-methylamino]acetyl]amino]benzoate
CID 27250238

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
The IUPAC name of 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride (CID 45265026) is 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride is CC(C)N(CCOc1ccc(/N=C(/Nc2ccccc2)c2ccc(Cl)cc2)cc1)C(C)C.Cl.
What is the InChIKey of 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
The InChIKey is SLAXBUQKIPHJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O.ClH/c1-20(2)31(21(3)4)18-19-32-26-16-14-25(15-17-26)30-27(22-10-12-23(28)13-11-22)29-24-8-6-5-7-9-24;/h5-17,20-21H,18-19H2,1-4H3,(H,29,30);1H.
What are the key properties of 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride has a molecular weight of 486.49 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 45265026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).