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

C17H21N3O3 — CID 95339295

IUPACN-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide
SMILESCCC[C@@H](NC(=O)CC)c1ncc(-c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C17H21N3O3/c1-3-5-12(19-16(21)4-2)17-18-9-13(20-17)11-6-7-14-15(8-11)23-10-22-14/h6-9,12H,3-5,10H2,1-2H3,(H,18,20)(H,19,21)/t12-/m1/s1
InChIKeyZOOJBLPOEVIPHU-GFCCVEGCSA-N
MW315.37 g/mol
LogP3.17
Rot. Bonds6

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

N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide (PubChem CID 95339295) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide
PubChem CID95339295
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide
SMILESCCC[C@@H](NC(=O)CC)c1ncc(-c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C17H21N3O3/c1-3-5-12(19-16(21)4-2)17-18-9-13(20-17)11-6-7-14-15(8-11)23-10-22-14/h6-9,12H,3-5,10H2,1-2H3,(H,18,20)(H,19,21)/t12-/m1/s1
InChIKeyZOOJBLPOEVIPHU-GFCCVEGCSA-N
XLogP3.17
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]cyclopropanecarboxamide
CID 56790330
1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 43651339
methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate
CID 70628448
N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 60854851
2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
CID 143969673
cis-(1R,2S)-N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]-2-methyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 95334194
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile
CID 116880138
N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide
CID 163980995
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
CID 87331607
N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]-3-propan-2-yloxypropanamide
CID 94814571
1-(5-methyl-1,2-oxazol-3-yl)-3-[1-(5-phenyl-1H-imidazol-2-yl)propyl]urea
CID 47076390

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide?
The IUPAC name of N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide (CID 95339295) is N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide.
What is the SMILES notation for N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide?
The canonical SMILES for N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide is CCC[C@@H](NC(=O)CC)c1ncc(-c2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide?
The InChIKey is ZOOJBLPOEVIPHU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-5-12(19-16(21)4-2)17-18-9-13(20-17)11-6-7-14-15(8-11)23-10-22-14/h6-9,12H,3-5,10H2,1-2H3,(H,18,20)(H,19,21)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide?
N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide has a molecular weight of 315.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide is sourced from PubChem (CID 95339295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).