N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

C20H26N4O2 — CID 56722409

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine
SMILESCC(Nc1cc(C2CCNCC2)ncn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H26N4O2/c1-14(16-3-4-18-19(11-16)26-10-2-9-25-18)24-20-12-17(22-13-23-20)15-5-7-21-8-6-15/h3-4,11-15,21H,2,5-10H2,1H3,(H,22,23,24)
InChIKeyBFDICKVJXKDMSE-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.28
Rot. Bonds4

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine (PubChem CID 56722409) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine
PubChem CID56722409
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine
SMILESCC(Nc1cc(C2CCNCC2)ncn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H26N4O2/c1-14(16-3-4-18-19(11-16)26-10-2-9-25-18)24-20-12-17(22-13-23-20)15-5-7-21-8-6-15/h3-4,11-15,21H,2,5-10H2,1H3,(H,22,23,24)
InChIKeyBFDICKVJXKDMSE-UHFFFAOYSA-N
XLogP3.28
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine with MolForge

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-6-piperidin-4-ylpyrimidin-4-amine
CID 56716563
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-methylsulfanylaniline
CID 112815840
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]piperidin-2-one
CID 62093203
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
CID 43609831
4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
CID 43194557
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-1H-pyrazol-3-amine
CID 63048823
4-cyclobutyl-6-piperidin-4-ylpyrimidine
CID 83849257
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
CID 80503780
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine
CID 107172067
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 56914260

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine (CID 56722409) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine is CC(Nc1cc(C2CCNCC2)ncn1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine?
The InChIKey is BFDICKVJXKDMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14(16-3-4-18-19(11-16)26-10-2-9-25-18)24-20-12-17(22-13-23-20)15-5-7-21-8-6-15/h3-4,11-15,21H,2,5-10H2,1H3,(H,22,23,24).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine has a molecular weight of 354.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-piperidin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 56722409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).