2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide

C10H14N4O2 — CID 58974102

IUPAC2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide
SMILES[C-]#[N+]CC(=O)N(C)CCCNC(=O)CC#N
InChIInChI=1S/C10H14N4O2/c1-12-8-10(16)14(2)7-3-6-13-9(15)4-5-11/h3-4,6-8H2,2H3,(H,13,15)
InChIKeyKAPAXHMTCODYTL-UHFFFAOYSA-N
MW222.25 g/mol
LogP-0.22
Rot. Bonds6

About 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide

2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide (PubChem CID 58974102) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide
PubChem CID58974102
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide
SMILES[C-]#[N+]CC(=O)N(C)CCCNC(=O)CC#N
InChIInChI=1S/C10H14N4O2/c1-12-8-10(16)14(2)7-3-6-13-9(15)4-5-11/h3-4,6-8H2,2H3,(H,13,15)
InChIKeyKAPAXHMTCODYTL-UHFFFAOYSA-N
XLogP-0.22
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N,N'-[1,2-ethanediylbis(imino-2,1-ethanediyl)]bis[2-cyano-, hydrochloride (1:?)
CID 162474
Acetamide, N,N'-1,3-propanediylbis[2-cyano-
CID 3557271
3-(dimethylamino)-N-((methylcarbamoyl)methyl)propanamide
CID 155820491
N,N'-bis[3-(dimethylamino)propyl]oxamide
CID 3417591
2-cyano-N-[2-[(2-isocyanoacetyl)amino]ethyl]acetamide
CID 60140668
Acetamide, N,N'-[1,2-ethanediylbis(imino-2,1-ethanediyl)]bis[2-cyano-, hydrochloride (1:2)
CID 44151117
N,N'-Ethylenebis(2-cyanoacetamide)
CID 76682
3,7-Diazanonanedioic acid bis(ethylamide)
CID 85830772
N-(1-cyanoethyl)alanine amide
CID 129691809
1,4,7,11,14-Pentaazahexadecane-3,15-dione
CID 129707470
N,N'-bis(2-cyanoethyl)-5,7-dioxo-1,4,8,11-tetra-azacyclotetradecane
CID 129731336
3-[ethyl-[3-[2-(methylamino)ethylamino]-3-oxopropyl]amino]-N-[2-(methylamino)ethyl]propanamide
CID 164670471

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide?
The IUPAC name of 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide (CID 58974102) is 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide.
What is the SMILES notation for 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide?
The canonical SMILES for 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide is [C-]#[N+]CC(=O)N(C)CCCNC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide?
The InChIKey is KAPAXHMTCODYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-12-8-10(16)14(2)7-3-6-13-9(15)4-5-11/h3-4,6-8H2,2H3,(H,13,15).
What are the key properties of 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide?
2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide has a molecular weight of 222.25 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[(2-isocyanoacetyl)-methylamino]propyl]acetamide is sourced from PubChem (CID 58974102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).