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

C17H26N4O4 — CID 166468335

IUPAC2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(C)NC(=O)C(N)CC(N)=O
InChIInChI=1S/C17H26N4O4/c1-10(6-12-4-5-14-15(7-12)25-9-24-14)21(3)11(2)20-17(23)13(18)8-16(19)22/h4-5,7,10-11,13H,6,8-9,18H2,1-3H3,(H2,19,22)(H,20,23)
InChIKeyQQJCDCPRMYWGEK-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.06
Rot. Bonds8

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

2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide (PubChem CID 166468335) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide.

Molecular Properties

Compound Name2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
PubChem CID166468335
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(C)NC(=O)C(N)CC(N)=O
InChIInChI=1S/C17H26N4O4/c1-10(6-12-4-5-14-15(7-12)25-9-24-14)21(3)11(2)20-17(23)13(18)8-16(19)22/h4-5,7,10-11,13H,6,8-9,18H2,1-3H3,(H2,19,22)(H,20,23)
InChIKeyQQJCDCPRMYWGEK-UHFFFAOYSA-N
XLogP-0.06
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.06
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

N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2,2-dimethylpropanamide
CID 166468503
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]ethyl]-3-methylpentanamide
CID 168989420
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166468594
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 166468415
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
CID 177118480
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-2-amino-N-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 40543883
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 74694907

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide?
The IUPAC name of 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide (CID 166468335) is 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide.
What is the SMILES notation for 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide?
The canonical SMILES for 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide is CC(Cc1ccc2c(c1)OCO2)N(C)C(C)NC(=O)C(N)CC(N)=O.
What is the InChIKey of 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide?
The InChIKey is QQJCDCPRMYWGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-10(6-12-4-5-14-15(7-12)25-9-24-14)21(3)11(2)20-17(23)13(18)8-16(19)22/h4-5,7,10-11,13H,6,8-9,18H2,1-3H3,(H2,19,22)(H,20,23).
What are the key properties of 2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide?
2-amino-N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]butanediamide has a molecular weight of 350.42 g/mol, XLogP of -0.06, 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)propan-2-yl-methylamino]ethyl]butanediamide is sourced from PubChem (CID 166468335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).