N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide

C21H24N2O4 — CID 113055114

IUPACN-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
SMILESCC(=O)N(CCNC(=O)CCc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-16(24)23(14-18-7-9-19-20(13-18)27-15-26-19)12-11-22-21(25)10-8-17-5-3-2-4-6-17/h2-7,9,13H,8,10-12,14-15H2,1H3,(H,22,25)
InChIKeyNNLGGBHGASUPAP-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.51
Rot. Bonds8

About N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide

N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide (PubChem CID 113055114) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
PubChem CID113055114
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide
SMILESCC(=O)N(CCNC(=O)CCc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-16(24)23(14-18-7-9-19-20(13-18)27-15-26-19)12-11-22-21(25)10-8-17-5-3-2-4-6-17/h2-7,9,13H,8,10-12,14-15H2,1H3,(H,22,25)
InChIKeyNNLGGBHGASUPAP-UHFFFAOYSA-N
XLogP2.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
N-[2-[acetyl-[(2-methylphenyl)methyl]amino]ethyl]-3-phenylpropanamide
CID 113054142
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113055138
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-2-methoxybenzamide
CID 113055103
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 8924126
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193
N-[2-[acetyl(propyl)amino]ethyl]-3-phenylpropanamide
CID 113051865
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide (CID 113055114) is N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide is CC(=O)N(CCNC(=O)CCc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide?
The InChIKey is NNLGGBHGASUPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16(24)23(14-18-7-9-19-20(13-18)27-15-26-19)12-11-22-21(25)10-8-17-5-3-2-4-6-17/h2-7,9,13H,8,10-12,14-15H2,1H3,(H,22,25).
What are the key properties of N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide?
N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide has a molecular weight of 368.43 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 113055114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).