(Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide

C31H47N5 — CID 142497892

IUPAC(Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide
SMILES[H]/N=C(/C=C\C(=N\[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(C(/C=C\N(C)CCC)=C/C=C)cc1C
InChIInChI=1S/C31H47N5/c1-10-12-24(17-19-35(8)18-11-2)25-13-14-27(23(3)20-25)28(32)15-16-29(33)36(9)26-21-30(4,5)34-31(6,7)22-26/h10,12-17,19-20,26,32-34H,1,11,18,21-22H2,2-9H3/b16-15-,19-17-,24-12+,32-28-,33-29-
InChIKeyMFQBOMFNVSUGDB-VZGMTPKDSA-N
MW489.75 g/mol
LogP6.56
Rot. Bonds10

About (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide

(Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide (PubChem CID 142497892) has the molecular formula C31H47N5 and a molecular weight of 489.75 g/mol. Its IUPAC name is (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide.

Molecular Properties

Compound Name(Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide
PubChem CID142497892
Molecular FormulaC31H47N5
Molecular Weight489.75 g/mol
Exact Mass489.38
IUPAC Name(Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide
SMILES[H]/N=C(/C=C\C(=N\[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(C(/C=C\N(C)CCC)=C/C=C)cc1C
InChIInChI=1S/C31H47N5/c1-10-12-24(17-19-35(8)18-11-2)25-13-14-27(23(3)20-25)28(32)15-16-29(33)36(9)26-21-30(4,5)34-31(6,7)22-26/h10,12-17,19-20,26,32-34H,1,11,18,21-22H2,2-9H3/b16-15-,19-17-,24-12+,32-28-,33-29-
InChIKeyMFQBOMFNVSUGDB-VZGMTPKDSA-N
XLogP6.56
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 56.56
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?
The IUPAC name of (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide (CID 142497892) is (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide.
What is the SMILES notation for (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?
The canonical SMILES for (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide is [H]/N=C(/C=C\C(=N\[H])N(C)C1CC(C)(C)NC(C)(C)C1)c1ccc(C(/C=C\N(C)CCC)=C/C=C)cc1C.
What is the InChIKey of (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?
The InChIKey is MFQBOMFNVSUGDB-VZGMTPKDSA-N. The full InChI is InChI=1S/C31H47N5/c1-10-12-24(17-19-35(8)18-11-2)25-13-14-27(23(3)20-25)28(32)15-16-29(33)36(9)26-21-30(4,5)34-31(6,7)22-26/h10,12-17,19-20,26,32-34H,1,11,18,21-22H2,2-9H3/b16-15-,19-17-,24-12+,32-28-,33-29-.
What are the key properties of (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide?
(Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide has a molecular weight of 489.75 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-imino-N-methyl-4-[2-methyl-4-[(1Z,3E)-1-[methyl(propyl)amino]hexa-1,3,5-trien-3-yl]phenyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)but-2-enimidamide is sourced from PubChem (CID 142497892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).