2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol

C17H25F2N4OP — CID 171837908

IUPAC2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol
SMILESCC(/C=C(\N)NC1CCCNC1)=C(/N)c1ccc(C(F)(F)P)cc1O
InChIInChI=1S/C17H25F2N4OP/c1-10(7-15(20)23-12-3-2-6-22-9-12)16(21)13-5-4-11(8-14(13)24)17(18,19)25/h4-5,7-8,12,22-24H,2-3,6,9,20-21,25H2,1H3/b15-7+,16-10-
InChIKeyDOIRTGHNUVKYBN-CECBYWJVSA-N
MW370.38 g/mol
LogP2.15
Rot. Bonds5

About 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol

2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol (PubChem CID 171837908) has the molecular formula C17H25F2N4OP and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol.

Molecular Properties

Compound Name2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol
PubChem CID171837908
Molecular FormulaC17H25F2N4OP
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol
SMILESCC(/C=C(\N)NC1CCCNC1)=C(/N)c1ccc(C(F)(F)P)cc1O
InChIInChI=1S/C17H25F2N4OP/c1-10(7-15(20)23-12-3-2-6-22-9-12)16(21)13-5-4-11(8-14(13)24)17(18,19)25/h4-5,7-8,12,22-24H,2-3,6,9,20-21,25H2,1H3/b15-7+,16-10-
InChIKeyDOIRTGHNUVKYBN-CECBYWJVSA-N
XLogP2.15
TPSA96.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol?
The IUPAC name of 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol (CID 171837908) is 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol.
What is the SMILES notation for 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol?
The canonical SMILES for 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol is CC(/C=C(\N)NC1CCCNC1)=C(/N)c1ccc(C(F)(F)P)cc1O.
What is the InChIKey of 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol?
The InChIKey is DOIRTGHNUVKYBN-CECBYWJVSA-N. The full InChI is InChI=1S/C17H25F2N4OP/c1-10(7-15(20)23-12-3-2-6-22-9-12)16(21)13-5-4-11(8-14(13)24)17(18,19)25/h4-5,7-8,12,22-24H,2-3,6,9,20-21,25H2,1H3/b15-7+,16-10-.
What are the key properties of 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol?
2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol has a molecular weight of 370.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-1,4-diamino-2-methyl-4-(piperidin-3-ylamino)buta-1,3-dienyl]-5-[difluoro(phosphanyl)methyl]phenol is sourced from PubChem (CID 171837908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).