N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine

C24H29N5O2 — CID 29152515

IUPACN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine
SMILESCc1nc(CCNCc2cn(C)nc2-c2ccc3c(c2)OCCO3)nc2c1CCCC2
InChIInChI=1S/C24H29N5O2/c1-16-19-5-3-4-6-20(19)27-23(26-16)9-10-25-14-18-15-29(2)28-24(18)17-7-8-21-22(13-17)31-12-11-30-21/h7-8,13,15,25H,3-6,9-12,14H2,1-2H3
InChIKeyCMZCWFXCBOIQSY-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.17
Rot. Bonds6

About N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine

N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine (PubChem CID 29152515) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine
PubChem CID29152515
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine
SMILESCc1nc(CCNCc2cn(C)nc2-c2ccc3c(c2)OCCO3)nc2c1CCCC2
InChIInChI=1S/C24H29N5O2/c1-16-19-5-3-4-6-20(19)27-23(26-16)9-10-25-14-18-15-29(2)28-24(18)17-7-8-21-22(13-17)31-12-11-30-21/h7-8,13,15,25H,3-6,9-12,14H2,1-2H3
InChIKeyCMZCWFXCBOIQSY-UHFFFAOYSA-N
XLogP3.17
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine?
The IUPAC name of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine (CID 29152515) is N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine.
What is the SMILES notation for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine?
The canonical SMILES for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine is Cc1nc(CCNCc2cn(C)nc2-c2ccc3c(c2)OCCO3)nc2c1CCCC2.
What is the InChIKey of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine?
The InChIKey is CMZCWFXCBOIQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16-19-5-3-4-6-20(19)27-23(26-16)9-10-25-14-18-15-29(2)28-24(18)17-7-8-21-22(13-17)31-12-11-30-21/h7-8,13,15,25H,3-6,9-12,14H2,1-2H3.
What are the key properties of N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine?
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine has a molecular weight of 419.53 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine is sourced from PubChem (CID 29152515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).