N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide

C15H22N2O3 — CID 60853625

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-10(2)16-7-6-15(18)17-11(3)12-4-5-13-14(8-12)20-9-19-13/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyTWKNDCGDEXKJRF-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.98
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide (PubChem CID 60853625) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
PubChem CID60853625
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O3/c1-10(2)16-7-6-15(18)17-11(3)12-4-5-13-14(8-12)20-9-19-13/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyTWKNDCGDEXKJRF-UHFFFAOYSA-N
XLogP1.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 60868181
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(cyclohexylcarbamoylamino)propanamide
CID 18152940
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
6-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]hexanamide
CID 43704415
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 8583610
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-piperidin-1-ium-1-ylacetamide
CID 8894563
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 24610211

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide (CID 60853625) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide?
The InChIKey is TWKNDCGDEXKJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)16-7-6-15(18)17-11(3)12-4-5-13-14(8-12)20-9-19-13/h4-5,8,10-11,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide has a molecular weight of 278.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 60853625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).