N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide

C8H16N4O5 — CID 58721399

IUPACN'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide
SMILESCNCNC(=O)CC(=O)NC(O)(O)NC(C)=O
InChIInChI=1S/C8H16N4O5/c1-5(13)11-8(16,17)12-7(15)3-6(14)10-4-9-2/h9,16-17H,3-4H2,1-2H3,(H,10,14)(H,11,13)(H,12,15)
InChIKeyRNZSUBUSHWDWRG-UHFFFAOYSA-N
MW248.24 g/mol
LogP-3.48
Rot. Bonds6

About N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide

N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide (PubChem CID 58721399) has the molecular formula C8H16N4O5 and a molecular weight of 248.24 g/mol. Its IUPAC name is N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide.

Molecular Properties

Compound NameN'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide
PubChem CID58721399
Molecular FormulaC8H16N4O5
Molecular Weight248.24 g/mol
Exact Mass248.11
IUPAC NameN'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide
SMILESCNCNC(=O)CC(=O)NC(O)(O)NC(C)=O
InChIInChI=1S/C8H16N4O5/c1-5(13)11-8(16,17)12-7(15)3-6(14)10-4-9-2/h9,16-17H,3-4H2,1-2H3,(H,10,14)(H,11,13)(H,12,15)
InChIKeyRNZSUBUSHWDWRG-UHFFFAOYSA-N
XLogP-3.48
TPSA139.79 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.24
LogP ≤ 5-3.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[dihydroxy(methylamino)methyl]-N'-[dihydroxy-(3-oxobutanoylamino)methyl]propanediamide;N-[dihydroxy-(3-oxobutanoylamino)methyl]-3-oxobutanamide
CID 161437062
N-(aminomethyl)-N'-[[[3-(aminomethylamino)-3-oxopropanoyl]amino]-dihydroxymethyl]propanediamide
CID 20822529
3-(methylaminomethylamino)-3-oxopropanoate
CID 59283319
N-[2-(methylamino)propan-2-yl]-N'-[2-[[3-[2-(methylamino)propan-2-ylamino]-3-oxopropanoyl]amino]propan-2-yl]propanediamide
CID 21036198
methane;methanethiol;N-(methylaminomethyl)propanamide
CID 143701183
N-[formamido(dihydroxy)methyl]-3-oxobutanamide
CID 58915805
N-ethyl-N'-(ethylaminomethyl)propanediamide
CID 20685111
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
N,N'-diethylpropanediamide
CID 4600245
2-acetamido-2-hydroxypropanedioic acid
CID 45122281
2-(methylaminomethylamino)-2-oxoacetic acid
CID 117126335
N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 75480326

Frequently Asked Questions

What is the IUPAC name of N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide?
The IUPAC name of N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide (CID 58721399) is N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide.
What is the SMILES notation for N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide?
The canonical SMILES for N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide is CNCNC(=O)CC(=O)NC(O)(O)NC(C)=O.
What is the InChIKey of N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide?
The InChIKey is RNZSUBUSHWDWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O5/c1-5(13)11-8(16,17)12-7(15)3-6(14)10-4-9-2/h9,16-17H,3-4H2,1-2H3,(H,10,14)(H,11,13)(H,12,15).
What are the key properties of N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide?
N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide has a molecular weight of 248.24 g/mol, XLogP of -3.48, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[acetamido(dihydroxy)methyl]-N-(methylaminomethyl)propanediamide is sourced from PubChem (CID 58721399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).