[(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate

C30H42N4O2 — CID 143629519

IUPAC[(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate
SMILESCc1cc(/C(N)=N/C=N/COC(=O)C(C)(C)C)ccc1-c1cccc(CNCCC2CCCCC2)c1
InChIInChI=1S/C30H42N4O2/c1-22-17-26(28(31)34-20-33-21-36-29(35)30(2,3)4)13-14-27(22)25-12-8-11-24(18-25)19-32-16-15-23-9-6-5-7-10-23/h8,11-14,17-18,20,23,32H,5-7,9-10,15-16,19,21H2,1-4H3,(H2,31,33,34)
InChIKeyOUDARAGUEJDDQP-UHFFFAOYSA-N
MW490.69 g/mol
LogP6.00
Rot. Bonds10

About [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate

[(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate (PubChem CID 143629519) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate
PubChem CID143629519
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC Name[(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate
SMILESCc1cc(/C(N)=N/C=N/COC(=O)C(C)(C)C)ccc1-c1cccc(CNCCC2CCCCC2)c1
InChIInChI=1S/C30H42N4O2/c1-22-17-26(28(31)34-20-33-21-36-29(35)30(2,3)4)13-14-27(22)25-12-8-11-24(18-25)19-32-16-15-23-9-6-5-7-10-23/h8,11-14,17-18,20,23,32H,5-7,9-10,15-16,19,21H2,1-4H3,(H2,31,33,34)
InChIKeyOUDARAGUEJDDQP-UHFFFAOYSA-N
XLogP6.00
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate (CID 143629519) is [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate is Cc1cc(/C(N)=N/C=N/COC(=O)C(C)(C)C)ccc1-c1cccc(CNCCC2CCCCC2)c1.
What is the InChIKey of [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate?
The InChIKey is OUDARAGUEJDDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-22-17-26(28(31)34-20-33-21-36-29(35)30(2,3)4)13-14-27(22)25-12-8-11-24(18-25)19-32-16-15-23-9-6-5-7-10-23/h8,11-14,17-18,20,23,32H,5-7,9-10,15-16,19,21H2,1-4H3,(H2,31,33,34).
What are the key properties of [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate?
[(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate has a molecular weight of 490.69 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 143629519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).