3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide

C16H22N2O4 — CID 113115878

IUPAC3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCCCCN(CCC(=O)Nc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C16H22N2O4/c1-3-4-8-18(12(2)19)9-7-16(20)17-13-5-6-14-15(10-13)22-11-21-14/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,17,20)
InChIKeyQFAHJJPORVWGTE-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.39
Rot. Bonds7

About 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide

3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 113115878) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID113115878
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESCCCCN(CCC(=O)Nc1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C16H22N2O4/c1-3-4-8-18(12(2)19)9-7-16(20)17-13-5-6-14-15(10-13)22-11-21-14/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,17,20)
InChIKeyQFAHJJPORVWGTE-UHFFFAOYSA-N
XLogP2.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(pentyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113123152
3-[acetyl(propyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113115082
3-[acetyl(prop-2-enyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115680
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
3-(1,3-benzodioxol-5-yl)-1-butyl-1-propylurea
CID 108893738
N-(1,3-benzodioxol-5-yl)-3-(pentylamino)propanamide
CID 109032303
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
3-[acetyl(butyl)amino]-N-(3-bromo-4-methylphenyl)propanamide
CID 113115838
3-[acetyl(butyl)amino]-N-[4-(diethylamino)phenyl]propanamide
CID 113115863
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide (CID 113115878) is 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide is CCCCN(CCC(=O)Nc1ccc2c(c1)OCO2)C(C)=O.
What is the InChIKey of 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is QFAHJJPORVWGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-4-8-18(12(2)19)9-7-16(20)17-13-5-6-14-15(10-13)22-11-21-14/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,17,20).
What are the key properties of 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide?
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 306.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 113115878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).