N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide

C21H26N2O3 — CID 55835831

IUPACN-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide
SMILESCCN(CC)C(CNC(=O)c1cccc2c1OCO2)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-3-23(4-2)17(13-16-9-6-5-7-10-16)14-22-21(24)18-11-8-12-19-20(18)26-15-25-19/h5-12,17H,3-4,13-15H2,1-2H3,(H,22,24)
InChIKeyJPBHXYFKPKLNDL-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.10
Rot. Bonds8

About N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide

N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 55835831) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide
PubChem CID55835831
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide
SMILESCCN(CC)C(CNC(=O)c1cccc2c1OCO2)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-3-23(4-2)17(13-16-9-6-5-7-10-16)14-22-21(24)18-11-8-12-19-20(18)26-15-25-19/h5-12,17H,3-4,13-15H2,1-2H3,(H,22,24)
InChIKeyJPBHXYFKPKLNDL-UHFFFAOYSA-N
XLogP3.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(diethylamino)-3-phenylpropyl]benzamide
CID 119946555
N-[2-(diethylamino)-3-phenylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43067463
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-2-methylpropanamide
CID 119849944
N-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide
CID 55835583
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-3-phenylpropanamide
CID 119849948
N-[2-(diethylamino)-3-phenylpropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008828
N-[2-(diethylamino)-3-phenylpropyl]-4-methylsulfonylbenzamide
CID 43067489
3-amino-N-[2-(diethylamino)-3-phenylpropyl]pyrazine-2-carboxamide
CID 43067611
2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid
CID 65218612
7-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51265230
3-[[2-(diethylamino)-3-phenylpropyl]carbamoylamino]-N,2-dimethylbenzamide
CID 86988480
N-[2-(diethylamino)-3-phenylpropyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 43067553

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide (CID 55835831) is N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide is CCN(CC)C(CNC(=O)c1cccc2c1OCO2)Cc1ccccc1.
What is the InChIKey of N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is JPBHXYFKPKLNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-23(4-2)17(13-16-9-6-5-7-10-16)14-22-21(24)18-11-8-12-19-20(18)26-15-25-19/h5-12,17H,3-4,13-15H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide?
N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-3-phenylpropyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 55835831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).