2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide

C19H29N3O4 — CID 177118480

IUPAC2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)NC(C)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H29N3O4/c1-11(2)8-15(20)19(24)21-13(4)22(5)12(3)18(23)14-6-7-16-17(9-14)26-10-25-16/h6-7,9,11-13,15H,8,10,20H2,1-5H3,(H,21,24)
InChIKeyBVPCQZKZUQUBOZ-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.75
Rot. Bonds8

About 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide

2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide (PubChem CID 177118480) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
PubChem CID177118480
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)NC(C)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H29N3O4/c1-11(2)8-15(20)19(24)21-13(4)22(5)12(3)18(23)14-6-7-16-17(9-14)26-10-25-16/h6-7,9,11-13,15H,8,10,20H2,1-5H3,(H,21,24)
InChIKeyBVPCQZKZUQUBOZ-UHFFFAOYSA-N
XLogP1.75
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.75
H-Bond Donors ≤ 52
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

(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
CID 119699886
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate
CID 168989814
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide
CID 168989974
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 168989868
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
CID 166468335
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
CID 82348774
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide?
The IUPAC name of 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide (CID 177118480) is 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide.
What is the SMILES notation for 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide?
The canonical SMILES for 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide is CC(C)CC(N)C(=O)NC(C)N(C)C(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]-methylamino]ethyl]-4-methylpentanamide?
The InChIKey is BVPCQZKZUQUBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-11(2)8-15(20)19(24)21-13(4)22(5)12(3)18(23)14-6-7-16-17(9-14)26-10-25-16/h6-7,9,11-13,15H,8,10,20H2,1-5H3,(H,21,24).
What are the key properties of 2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide?
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide has a molecular weight of 363.46 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 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]-methylamino]ethyl]-4-methylpentanamide is sourced from PubChem (CID 177118480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).