2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol

C18H29N5O — CID 145145816

IUPAC2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol
SMILESCN(C)CC1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1
InChIInChI=1S/C18H29N5O/c1-22(2)12-13-7-9-23(10-8-13)16(18(20)21)11-15(19)14-5-3-4-6-17(14)24/h3-6,11,13,24H,7-10,12,19-21H2,1-2H3/b15-11-
InChIKeyTUGWPUIXLYPXNY-PTNGSMBKSA-N
MW331.46 g/mol
LogP1.05
Rot. Bonds5

About 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol (PubChem CID 145145816) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol
PubChem CID145145816
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol
SMILESCN(C)CC1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1
InChIInChI=1S/C18H29N5O/c1-22(2)12-13-7-9-23(10-8-13)16(18(20)21)11-15(19)14-5-3-4-6-17(14)24/h3-6,11,13,24H,7-10,12,19-21H2,1-2H3/b15-11-
InChIKeyTUGWPUIXLYPXNY-PTNGSMBKSA-N
XLogP1.05
TPSA104.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol (CID 145145816) is 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol is CN(C)CC1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol?
The InChIKey is TUGWPUIXLYPXNY-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H29N5O/c1-22(2)12-13-7-9-23(10-8-13)16(18(20)21)11-15(19)14-5-3-4-6-17(14)24/h3-6,11,13,24H,7-10,12,19-21H2,1-2H3/b15-11-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol has a molecular weight of 331.46 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 145145816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).