(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

C22H23N3O3 — CID 42097118

IUPAC(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
SMILESCc1cnc(CN(C)C(=O)C[C@H](c2ccccc2)c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C22H23N3O3/c1-15-12-23-21(24-15)13-25(2)22(26)11-18(16-6-4-3-5-7-16)17-8-9-19-20(10-17)28-14-27-19/h3-10,12,18H,11,13-14H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyPZTJHFALBYHKAA-GOSISDBHSA-N
MW377.44 g/mol
LogP3.63
Rot. Bonds6

About (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide

(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide (PubChem CID 42097118) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
PubChem CID42097118
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
SMILESCc1cnc(CN(C)C(=O)C[C@H](c2ccccc2)c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C22H23N3O3/c1-15-12-23-21(24-15)13-25(2)22(26)11-18(16-6-4-3-5-7-16)17-8-9-19-20(10-17)28-14-27-19/h3-10,12,18H,11,13-14H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyPZTJHFALBYHKAA-GOSISDBHSA-N
XLogP3.63
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 45247426
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 45183521
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 42361312
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134960789
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
CID 72850656
3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
CID 45237619

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide (CID 42097118) is (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide is Cc1cnc(CN(C)C(=O)C[C@H](c2ccccc2)c2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide?
The InChIKey is PZTJHFALBYHKAA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-12-23-21(24-15)13-25(2)22(26)11-18(16-6-4-3-5-7-16)17-8-9-19-20(10-17)28-14-27-19/h3-10,12,18H,11,13-14H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide?
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide has a molecular weight of 377.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 42097118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).