N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate

C17H37N3O2 — CID 142172596

IUPACN'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate
SMILESC#N.CC.CCCC/N=C(/N)CC.CCCCCC(=O)OC
InChIInChI=1S/C7H16N2.C7H14O2.C2H6.CHN/c1-3-5-6-9-7(8)4-2;1-3-4-5-6-7(8)9-2;2*1-2/h3-6H2,1-2H3,(H2,8,9);3-6H2,1-2H3;1-2H3;1H
InChIKeyTWWYJSQLKYZPCQ-UHFFFAOYSA-N
MW315.50 g/mol
LogP4.46
Rot. Bonds8

About N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate

N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate (PubChem CID 142172596) has the molecular formula C17H37N3O2 and a molecular weight of 315.50 g/mol. Its IUPAC name is N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate.

Molecular Properties

Compound NameN'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate
PubChem CID142172596
Molecular FormulaC17H37N3O2
Molecular Weight315.50 g/mol
Exact Mass315.29
IUPAC NameN'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate
SMILESC#N.CC.CCCC/N=C(/N)CC.CCCCCC(=O)OC
InChIInChI=1S/C7H16N2.C7H14O2.C2H6.CHN/c1-3-5-6-9-7(8)4-2;1-3-4-5-6-7(8)9-2;2*1-2/h3-6H2,1-2H3,(H2,8,9);3-6H2,1-2H3;1-2H3;1H
InChIKeyTWWYJSQLKYZPCQ-UHFFFAOYSA-N
XLogP4.46
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl hexanoate
CID 159004993
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
N'-pentylpropanimidamide
CID 62047571
methyl heptanoate
CID 7826
methanol;methyl decanoate
CID 174459243
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
N'-hexylpropanimidamide
CID 62048653
acetic acid;methyl hexanoate
CID 174781509

Frequently Asked Questions

What is the IUPAC name of N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate?
The IUPAC name of N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate (CID 142172596) is N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate.
What is the SMILES notation for N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate?
The canonical SMILES for N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate is C#N.CC.CCCC/N=C(/N)CC.CCCCCC(=O)OC.
What is the InChIKey of N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate?
The InChIKey is TWWYJSQLKYZPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2.C7H14O2.C2H6.CHN/c1-3-5-6-9-7(8)4-2;1-3-4-5-6-7(8)9-2;2*1-2/h3-6H2,1-2H3,(H2,8,9);3-6H2,1-2H3;1-2H3;1H.
What are the key properties of N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate?
N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate has a molecular weight of 315.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butylpropanimidamide;ethane;formonitrile;methyl hexanoate is sourced from PubChem (CID 142172596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).