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

C27H34ClN3O — CID 45264995

IUPACN'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
SMILESCC(C)N(CCOc1ccccc1/N=C(\Nc1ccccc1)c1ccccc1)C(C)C.Cl
InChIInChI=1S/C27H33N3O.ClH/c1-21(2)30(22(3)4)19-20-31-26-18-12-11-17-25(26)29-27(23-13-7-5-8-14-23)28-24-15-9-6-10-16-24;/h5-18,21-22H,19-20H2,1-4H3,(H,28,29);1H
InChIKeyOUHXLOUDQGFPJX-UHFFFAOYSA-N
MW452.04 g/mol
LogP6.80
Rot. Bonds9

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

N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride (PubChem CID 45264995) has the molecular formula C27H34ClN3O and a molecular weight of 452.04 g/mol. Its IUPAC name is N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
PubChem CID45264995
Molecular FormulaC27H34ClN3O
Molecular Weight452.04 g/mol
Exact Mass451.24
IUPAC NameN'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride
SMILESCC(C)N(CCOc1ccccc1/N=C(\Nc1ccccc1)c1ccccc1)C(C)C.Cl
InChIInChI=1S/C27H33N3O.ClH/c1-21(2)30(22(3)4)19-20-31-26-18-12-11-17-25(26)29-27(23-13-7-5-8-14-23)28-24-15-9-6-10-16-24;/h5-18,21-22H,19-20H2,1-4H3,(H,28,29);1H
InChIKeyOUHXLOUDQGFPJX-UHFFFAOYSA-N
XLogP6.80
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.04
LogP ≤ 56.80
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
The IUPAC name of N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride (CID 45264995) is N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride is CC(C)N(CCOc1ccccc1/N=C(\Nc1ccccc1)c1ccccc1)C(C)C.Cl.
What is the InChIKey of N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
The InChIKey is OUHXLOUDQGFPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O.ClH/c1-21(2)30(22(3)4)19-20-31-26-18-12-11-17-25(26)29-27(23-13-7-5-8-14-23)28-24-15-9-6-10-16-24;/h5-18,21-22H,19-20H2,1-4H3,(H,28,29);1H.
What are the key properties of N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride?
N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride has a molecular weight of 452.04 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-phenylbenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 45264995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).