N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide

C12H23N5O — CID 176520947

IUPACN-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide
SMILES[H]/N=C/NC(=N\C)/C(C)=C/N(C)CCN(C)C(C)=O
InChIInChI=1S/C12H23N5O/c1-10(12(14-3)15-9-13)8-16(4)6-7-17(5)11(2)18/h8-9H,6-7H2,1-5H3,(H2,13,14,15)/b10-8+
InChIKeyRUKBURYVHLWTHJ-CSKARUKUSA-N
MW253.35 g/mol
LogP0.53
Rot. Bonds6

About N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide

N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide (PubChem CID 176520947) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide
PubChem CID176520947
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC NameN-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide
SMILES[H]/N=C/NC(=N\C)/C(C)=C/N(C)CCN(C)C(C)=O
InChIInChI=1S/C12H23N5O/c1-10(12(14-3)15-9-13)8-16(4)6-7-17(5)11(2)18/h8-9H,6-7H2,1-5H3,(H2,13,14,15)/b10-8+
InChIKeyRUKBURYVHLWTHJ-CSKARUKUSA-N
XLogP0.53
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-methylacetamide;ethane
CID 143604144
N-methanimidoyl-N'-methylcarbamimidoyl chloride
CID 176535769
N-[2-(diiodoamino)ethyl]-N-methylacetamide
CID 167185842
N-methyl-N-[3-(methylamino)propyl]acetamide
CID 23084468
methyl N-[2-[acetyl(methyl)amino]ethyl]-N-ethylcarbamate
CID 143677882
N-butyl-N-methylacetamide;ethane
CID 142088805
N-methyl-N-(3-oxobutyl)acetamide
CID 12830531
N-(2-chloroethyl)-N-methylacetamide
CID 63391485
ethane;N-methyl-N-pent-4-enylacetamide
CID 143214157
ethane;N-methyl-N-(3-oxopropyl)acetamide
CID 143162499
N-decyl-N-methylacetamide
CID 22114742
N-methyl-N-[2-[methyl-[1-[(Z)-prop-2-enylideneamino]ethenyl]amino]ethyl]acetamide
CID 143834995

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide (CID 176520947) is N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide is [H]/N=C/NC(=N\C)/C(C)=C/N(C)CCN(C)C(C)=O.
What is the InChIKey of N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide?
The InChIKey is RUKBURYVHLWTHJ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H23N5O/c1-10(12(14-3)15-9-13)8-16(4)6-7-17(5)11(2)18/h8-9H,6-7H2,1-5H3,(H2,13,14,15)/b10-8+.
What are the key properties of N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide?
N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide has a molecular weight of 253.35 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-methanimidamido-2-methyl-3-methyliminoprop-1-enyl]-methylamino]ethyl]-N-methylacetamide is sourced from PubChem (CID 176520947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).