N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide

C20H27N3O3 — CID 42724139

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide
SMILESCCCCCC(=O)N(CCCn1ccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H27N3O3/c1-2-3-4-6-20(24)23(11-5-10-22-12-9-21-15-22)14-17-7-8-18-19(13-17)26-16-25-18/h7-9,12-13,15H,2-6,10-11,14,16H2,1H3
InChIKeyOTADGGUBFAUVDL-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.61
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide (PubChem CID 42724139) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide
PubChem CID42724139
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide
SMILESCCCCCC(=O)N(CCCn1ccnc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H27N3O3/c1-2-3-4-6-20(24)23(11-5-10-22-12-9-21-15-22)14-17-7-8-18-19(13-17)26-16-25-18/h7-9,12-13,15H,2-6,10-11,14,16H2,1H3
InChIKeyOTADGGUBFAUVDL-UHFFFAOYSA-N
XLogP3.61
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-didecyl-10-[[10-(didecylamino)-10-oxodecyl]-(3-imidazol-1-ylpropyl)amino]decanamide
CID 168943789
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]hexanamide
CID 42773300
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)pentanamide
CID 42724557
3-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 42699343
N-(3-imidazol-1-ylpropyl)-N-[(E)-2-methyl-3-phenylprop-2-enyl]nonanamide
CID 42699338
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-pyridin-2-ylethyl)butanamide
CID 42724828
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide
CID 3459730
3-[3-imidazol-1-ylpropyl(pentanoyl)amino]-2-methylpropanoic acid
CID 82323590
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 4125431
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)heptanamide
CID 4121422
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)nonanamide
CID 4299500

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide (CID 42724139) is N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide is CCCCCC(=O)N(CCCn1ccnc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide?
The InChIKey is OTADGGUBFAUVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-2-3-4-6-20(24)23(11-5-10-22-12-9-21-15-22)14-17-7-8-18-19(13-17)26-16-25-18/h7-9,12-13,15H,2-6,10-11,14,16H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide has a molecular weight of 357.45 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide is sourced from PubChem (CID 42724139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).