2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide

C18H27N3O4 — CID 168990094

IUPAC2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NC(C)NC(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O4/c1-5-10(2)16(19)18(23)21-12(4)20-11(3)17(22)13-6-7-14-15(8-13)25-9-24-14/h6-8,10-12,16,20H,5,9,19H2,1-4H3,(H,21,23)
InChIKeyMIFUDUYQLQPGIV-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.41
Rot. Bonds8

About 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide

2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide (PubChem CID 168990094) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide
PubChem CID168990094
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NC(C)NC(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O4/c1-5-10(2)16(19)18(23)21-12(4)20-11(3)17(22)13-6-7-14-15(8-13)25-9-24-14/h6-8,10-12,16,20H,5,9,19H2,1-4H3,(H,21,23)
InChIKeyMIFUDUYQLQPGIV-UHFFFAOYSA-N
XLogP1.41
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide
CID 168989420
CID 174080879
CID 174080879
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
CID 82100610
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 168990020
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
CID 167488987
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide
CID 168990016
methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
CID 82348774
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide?
The IUPAC name of 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide (CID 168990094) is 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide.
What is the SMILES notation for 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide?
The canonical SMILES for 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide is CCC(C)C(N)C(=O)NC(C)NC(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide?
The InChIKey is MIFUDUYQLQPGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-5-10(2)16(19)18(23)21-12(4)20-11(3)17(22)13-6-7-14-15(8-13)25-9-24-14/h6-8,10-12,16,20H,5,9,19H2,1-4H3,(H,21,23).
What are the key properties of 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide?
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide has a molecular weight of 349.43 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide is sourced from PubChem (CID 168990094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).