3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide

C18H21N3O3 — CID 91781119

IUPAC3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCn1ccnc1C(NC(=O)CCc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C18H21N3O3/c1-21-9-8-19-18(21)17(13-4-5-13)20-16(22)7-3-12-2-6-14-15(10-12)24-11-23-14/h2,6,8-10,13,17H,3-5,7,11H2,1H3,(H,20,22)
InChIKeyTYFHTZLIIYXWRN-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.35
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 91781119) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID91781119
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCn1ccnc1C(NC(=O)CCc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C18H21N3O3/c1-21-9-8-19-18(21)17(13-4-5-13)20-16(22)7-3-12-2-6-14-15(10-12)24-11-23-14/h2,6,8-10,13,17H,3-5,7,11H2,1H3,(H,20,22)
InChIKeyTYFHTZLIIYXWRN-UHFFFAOYSA-N
XLogP2.35
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 31504084
3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
CID 51296402
N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 122566824
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide
CID 118793072
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
3-(1,3-benzodioxol-5-yl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 30186764
3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 95049494
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide
CID 46421676
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
CID 95152788

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide (CID 91781119) is 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide is Cn1ccnc1C(NC(=O)CCc1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is TYFHTZLIIYXWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21-9-8-19-18(21)17(13-4-5-13)20-16(22)7-3-12-2-6-14-15(10-12)24-11-23-14/h2,6,8-10,13,17H,3-5,7,11H2,1H3,(H,20,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 327.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 91781119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).