3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile

C16H21N3O — CID 104524680

IUPAC3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)N1CCN(C)CC1
InChIInChI=1S/C16H21N3O/c1-13-11-20-15-6-4-3-5-14(15)16(13,12-17)19-9-7-18(2)8-10-19/h3-6,13H,7-11H2,1-2H3
InChIKeyDVURTQFSNFBJIZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.68
Rot. Bonds1

About 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile

3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile (PubChem CID 104524680) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile
PubChem CID104524680
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile
SMILESCC1COc2ccccc2C1(C#N)N1CCN(C)CC1
InChIInChI=1S/C16H21N3O/c1-13-11-20-15-6-4-3-5-14(15)16(13,12-17)19-9-7-18(2)8-10-19/h3-6,13H,7-11H2,1-2H3
InChIKeyDVURTQFSNFBJIZ-UHFFFAOYSA-N
XLogP1.68
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524636
4-amino-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524420
3-methyl-4-(prop-2-ynylamino)-2,3-dihydrochromene-4-carbonitrile
CID 104524469
4-(2-bromoanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524437
3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
CID 104524669
3-methyl-4-(thiophen-2-ylmethylamino)-2,3-dihydrochromene-4-carbonitrile
CID 104524441
4-(3-chloroanilino)-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 104524433
4-(3-hydroxypropoxy)-3-methyl-2,3-dihydrochromene-4-carbonitrile
CID 103376405
4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524492
[4-(1,4-diazepan-1-yl)-3-methyl-2,3-dihydrochromen-4-yl]methanol
CID 104524696
1-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperazine
CID 68706500
9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249833

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile (CID 104524680) is 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile is CC1COc2ccccc2C1(C#N)N1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is DVURTQFSNFBJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13-11-20-15-6-4-3-5-14(15)16(13,12-17)19-9-7-18(2)8-10-19/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile?
3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylpiperazin-1-yl)-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 104524680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).