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

C20H33N3O3 — CID 168989420

IUPAC2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NC(C)N(CC)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H33N3O3/c1-6-13(3)19(21)20(24)22-15(5)23(7-2)14(4)10-16-8-9-17-18(11-16)26-12-25-17/h8-9,11,13-15,19H,6-7,10,12,21H2,1-5H3,(H,22,24)
InChIKeyNWSJVGFWEQALMJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.50
Rot. Bonds9

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

2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide (PubChem CID 168989420) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide
PubChem CID168989420
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NC(C)N(CC)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H33N3O3/c1-6-13(3)19(21)20(24)22-15(5)23(7-2)14(4)10-16-8-9-17-18(11-16)26-12-25-17/h8-9,11,13-15,19H,6-7,10,12,21H2,1-5H3,(H,22,24)
InChIKeyNWSJVGFWEQALMJ-UHFFFAOYSA-N
XLogP2.50
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylsulfanylpropanamide
CID 168989608
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide
CID 168990094
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
CID 166468335
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
CID 168989612
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
CID 166468503
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide?
The IUPAC name of 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide (CID 168989420) is 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide.
What is the SMILES notation for 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide?
The canonical SMILES for 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide is CCC(C)C(N)C(=O)NC(C)N(CC)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide?
The InChIKey is NWSJVGFWEQALMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-6-13(3)19(21)20(24)22-15(5)23(7-2)14(4)10-16-8-9-17-18(11-16)26-12-25-17/h8-9,11,13-15,19H,6-7,10,12,21H2,1-5H3,(H,22,24).
What are the key properties of 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide?
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide has a molecular weight of 363.50 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide is sourced from PubChem (CID 168989420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).