N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide

C19H21BrN2O3 — CID 9263625

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
SMILESCC[C@H](NCC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-2-16(14-4-6-15(20)7-5-14)21-11-19(23)22-10-13-3-8-17-18(9-13)25-12-24-17/h3-9,16,21H,2,10-12H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyLCDKFOVVDAUXSS-INIZCTEOSA-N
MW405.29 g/mol
LogP3.53
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide (PubChem CID 9263625) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
PubChem CID9263625
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
SMILESCC[C@H](NCC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-2-16(14-4-6-15(20)7-5-14)21-11-19(23)22-10-13-3-8-17-18(9-13)25-12-24-17/h3-9,16,21H,2,10-12H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyLCDKFOVVDAUXSS-INIZCTEOSA-N
XLogP3.53
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263590
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-[(1S)-1-(4-bromophenyl)propyl]azanium
CID 9263624
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
2-(butan-2-ylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 61249980
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8917883
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 110769403
methyl 2-[1-(4-bromophenyl)propylamino]acetate
CID 43177477
N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide
CID 112992858
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide (CID 9263625) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide is CC[C@H](NCC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide?
The InChIKey is LCDKFOVVDAUXSS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-2-16(14-4-6-15(20)7-5-14)21-11-19(23)22-10-13-3-8-17-18(9-13)25-12-24-17/h3-9,16,21H,2,10-12H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide has a molecular weight of 405.29 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide is sourced from PubChem (CID 9263625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).