N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide

C17H35N3O2 — CID 157325974

IUPACN-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide
SMILESCC.CC.CC(=O)NCN.CCNC(C)=O.c1ccccc1
InChIInChI=1S/C6H6.C4H9NO.C3H8N2O.2C2H6/c1-2-4-6-5-3-1;1-3-5-4(2)6;1-3(6)5-2-4;2*1-2/h1-6H;3H2,1-2H3,(H,5,6);2,4H2,1H3,(H,5,6);2*1-2H3
InChIKeyBESLWHSIIDLXIQ-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.92
Rot. Bonds2

About N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide

N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide (PubChem CID 157325974) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide.

Molecular Properties

Compound NameN-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide
PubChem CID157325974
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC NameN-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide
SMILESCC.CC.CC(=O)NCN.CCNC(C)=O.c1ccccc1
InChIInChI=1S/C6H6.C4H9NO.C3H8N2O.2C2H6/c1-2-4-6-5-3-1;1-3-5-4(2)6;1-3(6)5-2-4;2*1-2/h1-6H;3H2,1-2H3,(H,5,6);2,4H2,1H3,(H,5,6);2*1-2H3
InChIKeyBESLWHSIIDLXIQ-UHFFFAOYSA-N
XLogP2.92
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N,N'-cinnamylidenedi-
CID 6444559
Benzene;propan-2-ylurea
CID 20243226
Benzene;1,1-dimethyl-3-propan-2-ylurea
CID 20363267
Benzene;1-methyl-3-propan-2-ylurea
CID 20363277
benzene;N,N-dimethylpropan-1-amine;ethane;N-methylacetamide
CID 54044573
benzene;ethane;N-methylacetamide
CID 54573873
N-[2-[2-acetamidoethyl-[3-[3-[bis(2-acetamidoethyl)phosphanyl]propyl-phenylphosphanyl]propyl]phosphanyl]ethyl]acetamide
CID 58654513
N-(1-aminohexyl)acetamide;azane;benzene
CID 67788948
benzene;ethane;N-ethylacetamide
CID 90871799
benzene;N-(methylaminomethyl)acetamide;propan-2-one
CID 90888197
benzene;N-ethylpropanamide;propane
CID 90906945
N-(acetamidomethyl)acetamide;benzene;propan-2-one
CID 90957295

Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide?
The IUPAC name of N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide (CID 157325974) is N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide.
What is the SMILES notation for N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide?
The canonical SMILES for N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide is CC.CC.CC(=O)NCN.CCNC(C)=O.c1ccccc1.
What is the InChIKey of N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide?
The InChIKey is BESLWHSIIDLXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H9NO.C3H8N2O.2C2H6/c1-2-4-6-5-3-1;1-3-5-4(2)6;1-3(6)5-2-4;2*1-2/h1-6H;3H2,1-2H3,(H,5,6);2,4H2,1H3,(H,5,6);2*1-2H3.
What are the key properties of N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide?
N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide has a molecular weight of 313.49 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)acetamide;benzene;ethane;N-ethylacetamide is sourced from PubChem (CID 157325974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).