3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide

C12H20N6O2 — CID 170917059

IUPAC3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide
SMILESCC1(CCC(=O)NCCNC(=O)CCC2(C)N=N2)N=N1
InChIInChI=1S/C12H20N6O2/c1-11(15-16-11)5-3-9(19)13-7-8-14-10(20)4-6-12(2)17-18-12/h3-8H2,1-2H3,(H,13,19)(H,14,20)
InChIKeyMHCPZAAGNVISCN-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.14
Rot. Bonds9

About 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide

3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide (PubChem CID 170917059) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide
PubChem CID170917059
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide
SMILESCC1(CCC(=O)NCCNC(=O)CCC2(C)N=N2)N=N1
InChIInChI=1S/C12H20N6O2/c1-11(15-16-11)5-3-9(19)13-7-8-14-10(20)4-6-12(2)17-18-12/h3-8H2,1-2H3,(H,13,19)(H,14,20)
InChIKeyMHCPZAAGNVISCN-UHFFFAOYSA-N
XLogP1.14
TPSA107.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 155384555
N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide
CID 170903639
2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid
CID 170272651
2-amino-N-[2-(3-methyldiazirin-3-yl)ethyl]acetamide
CID 154662588
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate
CID 78324260
N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 156697519
3-(methylamino)-N-[2-(methylamino)ethyl]propanamide
CID 59688102
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 172990068
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid
CID 170942066

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide?
The IUPAC name of 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide (CID 170917059) is 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide.
What is the SMILES notation for 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide?
The canonical SMILES for 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide is CC1(CCC(=O)NCCNC(=O)CCC2(C)N=N2)N=N1.
What is the InChIKey of 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide?
The InChIKey is MHCPZAAGNVISCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-11(15-16-11)5-3-9(19)13-7-8-14-10(20)4-6-12(2)17-18-12/h3-8H2,1-2H3,(H,13,19)(H,14,20).
What are the key properties of 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide?
3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide has a molecular weight of 280.33 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide is sourced from PubChem (CID 170917059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).