4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide

C22H30N4O2 — CID 111070836

IUPAC4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-5-14-24-21(27)18-8-6-17(7-9-18)15-25-22(23)26-19-10-12-20(13-11-19)28-16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeyMIDLDRBUIALVIR-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.93
Rot. Bonds9

About 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide

4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide (PubChem CID 111070836) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide.

Molecular Properties

Compound Name4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
PubChem CID111070836
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-5-14-24-21(27)18-8-6-17(7-9-18)15-25-22(23)26-19-10-12-20(13-11-19)28-16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeyMIDLDRBUIALVIR-UHFFFAOYSA-N
XLogP3.93
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070804
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070823
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111089855
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
N-heptyl-4-propan-2-yloxybenzamide
CID 4951873
N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040426
4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide
CID 111871245
2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111053425
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070789

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide?
The IUPAC name of 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide (CID 111070836) is 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide.
What is the SMILES notation for 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide?
The canonical SMILES for 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide is CCCCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide?
The InChIKey is MIDLDRBUIALVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-5-14-24-21(27)18-8-6-17(7-9-18)15-25-22(23)26-19-10-12-20(13-11-19)28-16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)(H3,23,25,26).
What are the key properties of 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide?
4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide has a molecular weight of 382.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide is sourced from PubChem (CID 111070836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).