N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine

C33H41N3O — CID 23758736

IUPACN,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3cccc(CN4CCCCC4)c3)c3ccc(N(CCCC)CCCC)cc3oc-2c1
InChIInChI=1S/C33H41N3O/c1-3-5-19-36(20-6-4-2)28-14-16-30-32(23-28)37-31-22-27(34)13-15-29(31)33(30)26-12-10-11-25(21-26)24-35-17-8-7-9-18-35/h10-16,21-23,34H,3-9,17-20,24H2,1-2H3/b34-27+
InChIKeyOQXAIRSSGGNPMP-DNGXXSEMSA-N
MW495.71 g/mol
LogP8.08
Rot. Bonds10

About N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine

N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine (PubChem CID 23758736) has the molecular formula C33H41N3O and a molecular weight of 495.71 g/mol. Its IUPAC name is N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine.

Molecular Properties

Compound NameN,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine
PubChem CID23758736
Molecular FormulaC33H41N3O
Molecular Weight495.71 g/mol
Exact Mass495.32
IUPAC NameN,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3cccc(CN4CCCCC4)c3)c3ccc(N(CCCC)CCCC)cc3oc-2c1
InChIInChI=1S/C33H41N3O/c1-3-5-19-36(20-6-4-2)28-14-16-30-32(23-28)37-31-22-27(34)13-15-29(31)33(30)26-12-10-11-25(21-26)24-35-17-8-7-9-18-35/h10-16,21-23,34H,3-9,17-20,24H2,1-2H3/b34-27+
InChIKeyOQXAIRSSGGNPMP-DNGXXSEMSA-N
XLogP8.08
TPSA43.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine?
The IUPAC name of N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine (CID 23758736) is N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine.
What is the SMILES notation for N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine?
The canonical SMILES for N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine is [H]/N=c1\ccc2c(-c3cccc(CN4CCCCC4)c3)c3ccc(N(CCCC)CCCC)cc3oc-2c1.
What is the InChIKey of N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine?
The InChIKey is OQXAIRSSGGNPMP-DNGXXSEMSA-N. The full InChI is InChI=1S/C33H41N3O/c1-3-5-19-36(20-6-4-2)28-14-16-30-32(23-28)37-31-22-27(34)13-15-29(31)33(30)26-12-10-11-25(21-26)24-35-17-8-7-9-18-35/h10-16,21-23,34H,3-9,17-20,24H2,1-2H3/b34-27+.
What are the key properties of N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine?
N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine has a molecular weight of 495.71 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-6-imino-9-[3-(piperidin-1-ylmethyl)phenyl]xanthen-3-amine is sourced from PubChem (CID 23758736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).