N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine

C21H29N3O5S — CID 45184473

IUPACN-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
SMILESCOCCn1c(CN(C)CC2COc3ccccc3O2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C21H29N3O5S/c1-23(13-18-14-28-19-5-3-4-6-20(19)29-18)12-17-11-22-21(24(17)9-10-27-2)30(25,26)15-16-7-8-16/h3-6,11,16,18H,7-10,12-15H2,1-2H3
InChIKeyNTFXQZIYTUQSCQ-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.99
Rot. Bonds10

About N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine

N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine (PubChem CID 45184473) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
PubChem CID45184473
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
SMILESCOCCn1c(CN(C)CC2COc3ccccc3O2)cnc1S(=O)(=O)CC1CC1
InChIInChI=1S/C21H29N3O5S/c1-23(13-18-14-28-19-5-3-4-6-20(19)29-18)12-17-11-22-21(24(17)9-10-27-2)30(25,26)15-16-7-8-16/h3-6,11,16,18H,7-10,12-15H2,1-2H3
InChIKeyNTFXQZIYTUQSCQ-UHFFFAOYSA-N
XLogP1.99
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-2-(oxan-4-yl)ethanamine
CID 42513639
N-[[2-cycloheptylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-[(2R)-oxan-2-yl]methanamine
CID 42097401
(1R)-N-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 26390716
2-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylethanamine
CID 71902930
1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(2-methoxyethyl)piperazine
CID 30722807
methyl 2-[[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]methyl-methylamino]acetate
CID 42096798
1-[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 45177260
3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid
CID 122558861
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 99929648
methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate
CID 39903202
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methylmethanamine
CID 77091119

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine?
The IUPAC name of N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine (CID 45184473) is N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine.
What is the SMILES notation for N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine?
The canonical SMILES for N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine is COCCn1c(CN(C)CC2COc3ccccc3O2)cnc1S(=O)(=O)CC1CC1.
What is the InChIKey of N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine?
The InChIKey is NTFXQZIYTUQSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-23(13-18-14-28-19-5-3-4-6-20(19)29-18)12-17-11-22-21(24(17)9-10-27-2)30(25,26)15-16-7-8-16/h3-6,11,16,18H,7-10,12-15H2,1-2H3.
What are the key properties of N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine?
N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine has a molecular weight of 435.55 g/mol, XLogP of 1.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopropylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine is sourced from PubChem (CID 45184473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).