2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile

C24H22N2O3S — CID 137403651

IUPAC2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCc1ccc(CNC2CC2)cc1
InChIInChI=1S/C24H22N2O3S/c25-12-20-21(18-5-8-22-23(11-18)28-10-9-27-22)15-30-24(20)29-14-17-3-1-16(2-4-17)13-26-19-6-7-19/h1-5,8,11,15,19,26H,6-7,9-10,13-14H2
InChIKeyJKBJXDQFIFCBMN-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.89
Rot. Bonds7

About 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile

2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile (PubChem CID 137403651) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile
PubChem CID137403651
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCc1ccc(CNC2CC2)cc1
InChIInChI=1S/C24H22N2O3S/c25-12-20-21(18-5-8-22-23(11-18)28-10-9-27-22)15-30-24(20)29-14-17-3-1-16(2-4-17)13-26-19-6-7-19/h1-5,8,11,15,19,26H,6-7,9-10,13-14H2
InChIKeyJKBJXDQFIFCBMN-UHFFFAOYSA-N
XLogP4.89
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile with MolForge

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(piperidin-4-ylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
CID 137403761
4-(1,3-benzodioxol-5-yl)-2-[[4-[(3-methylsulfanylpropylamino)methyl]phenyl]methoxy]thiophene-3-carbonitrile
CID 137404248
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenacyloxythiophene-3-carbonitrile
CID 137380537
2-[[4-(aminomethyl)phenyl]methoxy]-4-(4-fluorophenyl)thiophene-3-carbonitrile
CID 168510314
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17057427
2-[4-(cyclobutylamino)piperidin-1-yl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;methanol
CID 145408550
N-[[4-(1,3-benzodioxol-5-yloxy)phenyl]methyl]cyclopropanamine
CID 43282414
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 61282341
4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile
CID 10201616

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile?
The IUPAC name of 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile (CID 137403651) is 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile?
The canonical SMILES for 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCCO3)csc1OCc1ccc(CNC2CC2)cc1.
What is the InChIKey of 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile?
The InChIKey is JKBJXDQFIFCBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c25-12-20-21(18-5-8-22-23(11-18)28-10-9-27-22)15-30-24(20)29-14-17-3-1-16(2-4-17)13-26-19-6-7-19/h1-5,8,11,15,19,26H,6-7,9-10,13-14H2.
What are the key properties of 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile?
2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile has a molecular weight of 418.52 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(cyclopropylamino)methyl]phenyl]methoxy]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 137403651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).