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

C29H40N4O2 — CID 143629529

IUPAC[(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate
SMILESCC1(C)CCC(NCc2cccc(-c3ccc(/C(N)=N/C=N/COC(=O)C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C29H40N4O2/c1-28(2,3)27(34)35-20-31-19-33-26(30)23-11-9-22(10-12-23)24-8-6-7-21(17-24)18-32-25-13-15-29(4,5)16-14-25/h6-12,17,19,25,32H,13-16,18,20H2,1-5H3,(H2,30,31,33)
InChIKeyNEAULQDDHJMEAJ-UHFFFAOYSA-N
MW476.67 g/mol
LogP5.69
Rot. Bonds8

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

[(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate (PubChem CID 143629529) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is [(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate
PubChem CID143629529
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name[(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate
SMILESCC1(C)CCC(NCc2cccc(-c3ccc(/C(N)=N/C=N/COC(=O)C(C)(C)C)cc3)c2)CC1
InChIInChI=1S/C29H40N4O2/c1-28(2,3)27(34)35-20-31-19-33-26(30)23-11-9-22(10-12-23)24-8-6-7-21(17-24)18-32-25-13-15-29(4,5)16-14-25/h6-12,17,19,25,32H,13-16,18,20H2,1-5H3,(H2,30,31,33)
InChIKeyNEAULQDDHJMEAJ-UHFFFAOYSA-N
XLogP5.69
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
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

3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-N'-[(E)-2-(trimethyl-λ4-sulfanyl)ethoxymethyliminomethyl]benzenecarboximidamide
CID 143629508
[(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate
CID 143629519
4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride
CID 68604148
4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine
CID 58276644
3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-4-methylbenzamide
CID 59316454
4,4-dimethyl-N-[[3-(3-methylbenzimidazol-5-yl)phenyl]methyl]cyclohexan-1-amine
CID 59474712
5-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 68603932
4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide
CID 67161069
4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-3-methylbenzamide
CID 58276465
3-[3-[(cyclopropylamino)methyl]phenyl]-1H-indazole-5-carboxylic acid
CID 69422030
N-[[3-(3,5-dimethylphenyl)phenyl]methyl]cyclopropanamine
CID 54912714
3-[3-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 43311904

Frequently Asked Questions

What is the IUPAC name of [(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate (CID 143629529) is [(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate is CC1(C)CCC(NCc2cccc(-c3ccc(/C(N)=N/C=N/COC(=O)C(C)(C)C)cc3)c2)CC1.
What is the InChIKey of [(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate?
The InChIKey is NEAULQDDHJMEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-28(2,3)27(34)35-20-31-19-33-26(30)23-11-9-22(10-12-23)24-8-6-7-21(17-24)18-32-25-13-15-29(4,5)16-14-25/h6-12,17,19,25,32H,13-16,18,20H2,1-5H3,(H2,30,31,33).
What are the key properties of [(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate?
[(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate has a molecular weight of 476.67 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 143629529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).