N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide

C45H45N7 — CID 102109940

IUPACN'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide
SMILESc1ccc(N/C(=N\CCN(CC/N=C(\Nc2ccccc2)c2ccccc2)CC/N=C(/Nc2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H45N7/c1-7-19-37(20-8-1)43(49-40-25-13-4-14-26-40)46-31-34-52(35-32-47-44(38-21-9-2-10-22-38)50-41-27-15-5-16-28-41)36-33-48-45(39-23-11-3-12-24-39)51-42-29-17-6-18-30-42/h1-30H,31-36H2,(H,46,49)(H,47,50)(H,48,51)
InChIKeySCATXRCKUDPFFP-UHFFFAOYSA-N
MW683.90 g/mol
LogP8.97
Rot. Bonds15

About N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide

N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide (PubChem CID 102109940) has the molecular formula C45H45N7 and a molecular weight of 683.90 g/mol. Its IUPAC name is N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide
PubChem CID102109940
Molecular FormulaC45H45N7
Molecular Weight683.90 g/mol
Exact Mass683.37
IUPAC NameN'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide
SMILESc1ccc(N/C(=N\CCN(CC/N=C(\Nc2ccccc2)c2ccccc2)CC/N=C(/Nc2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H45N7/c1-7-19-37(20-8-1)43(49-40-25-13-4-14-26-40)46-31-34-52(35-32-47-44(38-21-9-2-10-22-38)50-41-27-15-5-16-28-41)36-33-48-45(39-23-11-3-12-24-39)51-42-29-17-6-18-30-42/h1-30H,31-36H2,(H,46,49)(H,47,50)(H,48,51)
InChIKeySCATXRCKUDPFFP-UHFFFAOYSA-N
XLogP8.97
TPSA76.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.90
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-isocyano-N-phenylbenzenecarboximidamide
CID 18723551
1-[anilino(phenyl)methylidene]-3-phenylthiourea
CID 2853502
N-hydroxy-N'-[3-[[(hydroxyamino)-phenylmethylidene]amino]propyl]benzenecarboximidamide
CID 15406489
N'-[[[anilino(phenyl)methylidene]amino]-(dimethylamino)-methylsilyl]-N-phenylbenzenecarboximidamide
CID 139156190
N-phenyl-N'-sulfamoylbenzenecarboximidamide
CID 18723552
N'-butyl-N-hydroxybenzenecarboximidamide
CID 12936228
N-hydroxy-N'-[12-[[(hydroxyamino)-phenylmethylidene]amino]dodecyl]benzenecarboximidamide
CID 155517993
N'-[2-[ethyl(methyl)amino]ethyl]-N-phenylethanimidamide
CID 146385564
N'-bis(phenylmethoxy)phosphoryl-N-phenylbenzenecarboximidamide
CID 177448531
N'-chloro-N-phenyl-1,2-thiazole-4-carboximidamide
CID 163644619
1-(C,N-diphenylcarbonimidoyl)-3-phenylurea
CID 135454305
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348

Frequently Asked Questions

What is the IUPAC name of N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide?
The IUPAC name of N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide (CID 102109940) is N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide.
What is the SMILES notation for N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide?
The canonical SMILES for N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide is c1ccc(N/C(=N\CCN(CC/N=C(\Nc2ccccc2)c2ccccc2)CC/N=C(/Nc2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide?
The InChIKey is SCATXRCKUDPFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N7/c1-7-19-37(20-8-1)43(49-40-25-13-4-14-26-40)46-31-34-52(35-32-47-44(38-21-9-2-10-22-38)50-41-27-15-5-16-28-41)36-33-48-45(39-23-11-3-12-24-39)51-42-29-17-6-18-30-42/h1-30H,31-36H2,(H,46,49)(H,47,50)(H,48,51).
What are the key properties of N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide?
N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide has a molecular weight of 683.90 g/mol, XLogP of 8.97, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[bis[2-[[anilino(phenyl)methylidene]amino]ethyl]amino]ethyl]-N-phenylbenzenecarboximidamide is sourced from PubChem (CID 102109940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).