N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine

C20H26N4O3 — CID 10737897

IUPACN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESCOc1cccc2c1OC(CNCC1CCN(c3ncccn3)CC1)CO2
InChIInChI=1S/C20H26N4O3/c1-25-17-4-2-5-18-19(17)27-16(14-26-18)13-21-12-15-6-10-24(11-7-15)20-22-8-3-9-23-20/h2-5,8-9,15-16,21H,6-7,10-14H2,1H3
InChIKeyZVPBDPXZHYXGRS-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.13
Rot. Bonds6

About N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (PubChem CID 10737897) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
PubChem CID10737897
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESCOc1cccc2c1OC(CNCC1CCN(c3ncccn3)CC1)CO2
InChIInChI=1S/C20H26N4O3/c1-25-17-4-2-5-18-19(17)27-16(14-26-18)13-21-12-15-6-10-24(11-7-15)20-22-8-3-9-23-20/h2-5,8-9,15-16,21H,6-7,10-14H2,1H3
InChIKeyZVPBDPXZHYXGRS-UHFFFAOYSA-N
XLogP2.13
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (CID 10737897) is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is COc1cccc2c1OC(CNCC1CCN(c3ncccn3)CC1)CO2.
What is the InChIKey of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The InChIKey is ZVPBDPXZHYXGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-25-17-4-2-5-18-19(17)27-16(14-26-18)13-21-12-15-6-10-24(11-7-15)20-22-8-3-9-23-20/h2-5,8-9,15-16,21H,6-7,10-14H2,1H3.
What are the key properties of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine has a molecular weight of 370.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is sourced from PubChem (CID 10737897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).