[[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide

C30H40FN4O2- — CID 143629611

IUPAC[[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide
SMILESCc1cc(C(=[N-])N/C=N/COC(=O)C(C)(C)C)ccc1-c1cccc(CNC2CCC(C)(C)CC2)c1F
InChIInChI=1S/C30H40FN4O2/c1-20-16-21(27(32)35-18-33-19-37-28(36)29(2,3)4)10-11-24(20)25-9-7-8-22(26(25)31)17-34-23-12-14-30(5,6)15-13-23/h7-11,16,18,23,34H,12-15,17,19H2,1-6H3,(H-,32,33,35)/q-1
InChIKeyHBTWHCIFGHPTAI-UHFFFAOYSA-N
MW507.67 g/mol
LogP6.34
Rot. Bonds8

About [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide

[[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide (PubChem CID 143629611) has the molecular formula C30H40FN4O2- and a molecular weight of 507.67 g/mol. Its IUPAC name is [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide.

Molecular Properties

Compound Name[[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide
PubChem CID143629611
Molecular FormulaC30H40FN4O2-
Molecular Weight507.67 g/mol
Exact Mass507.31
IUPAC Name[[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide
SMILESCc1cc(C(=[N-])N/C=N/COC(=O)C(C)(C)C)ccc1-c1cccc(CNC2CCC(C)(C)CC2)c1F
InChIInChI=1S/C30H40FN4O2/c1-20-16-21(27(32)35-18-33-19-37-28(36)29(2,3)4)10-11-24(20)25-9-7-8-22(26(25)31)17-34-23-12-14-30(5,6)15-13-23/h7-11,16,18,23,34H,12-15,17,19H2,1-6H3,(H-,32,33,35)/q-1
InChIKeyHBTWHCIFGHPTAI-UHFFFAOYSA-N
XLogP6.34
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.34
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

[(E)-[[amino-[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]phenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate
CID 143629529
4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,5-difluorophenyl]-3-methylbenzamide
CID 24945881
[(E)-[[amino-[4-[3-[(2-cyclohexylethylamino)methyl]phenyl]-3-methylphenyl]methylidene]amino]methylideneamino]methyl 2,2-dimethylpropanoate
CID 143629519
N-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114545992
3-[4-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]-4-methylbenzamide
CID 59316454
4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-fluorophenyl]benzamide;hydrochloride
CID 68603662
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
2-[4-[(3-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]acetamide
CID 115695785
4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride
CID 68604148
4-[(2,3-difluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 55149645

Frequently Asked Questions

What is the IUPAC name of [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide?
The IUPAC name of [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide (CID 143629611) is [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide.
What is the SMILES notation for [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide?
The canonical SMILES for [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide is Cc1cc(C(=[N-])N/C=N/COC(=O)C(C)(C)C)ccc1-c1cccc(CNC2CCC(C)(C)CC2)c1F.
What is the InChIKey of [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide?
The InChIKey is HBTWHCIFGHPTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN4O2/c1-20-16-21(27(32)35-18-33-19-37-28(36)29(2,3)4)10-11-24(20)25-9-7-8-22(26(25)31)17-34-23-12-14-30(5,6)15-13-23/h7-11,16,18,23,34H,12-15,17,19H2,1-6H3,(H-,32,33,35)/q-1.
What are the key properties of [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide?
[[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide has a molecular weight of 507.67 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-[[(4,4-dimethylcyclohexyl)amino]methyl]-2-fluorophenyl]-3-methylphenyl]-[[(E)-2,2-dimethylpropanoyloxymethyliminomethyl]amino]methylidene]azanide is sourced from PubChem (CID 143629611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).