ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate

C15H26N4O2 — CID 142107029

IUPACethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate
SMILESCC.COC(=O)CC(C)Cc1ccc(/C(N)=N/NN)cc1
InChIInChI=1S/C13H20N4O2.C2H6/c1-9(8-12(18)19-2)7-10-3-5-11(6-4-10)13(14)16-17-15;1-2/h3-6,9,17H,7-8,15H2,1-2H3,(H2,14,16);1-2H3
InChIKeyOGXAQBXCZNQLTA-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.54
Rot. Bonds6

About ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate

ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate (PubChem CID 142107029) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate
PubChem CID142107029
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Nameethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate
SMILESCC.COC(=O)CC(C)Cc1ccc(/C(N)=N/NN)cc1
InChIInChI=1S/C13H20N4O2.C2H6/c1-9(8-12(18)19-2)7-10-3-5-11(6-4-10)13(14)16-17-15;1-2/h3-6,9,17H,7-8,15H2,1-2H3,(H2,14,16);1-2H3
InChIKeyOGXAQBXCZNQLTA-UHFFFAOYSA-N
XLogP1.54
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate
CID 158232820
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
4-(4-ethylsulfonylphenyl)-3-methylbutanethioamide
CID 83927199
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524
methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
CID 119274296
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
CID 67451053
methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid
CID 161176679

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate?
The IUPAC name of ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate (CID 142107029) is ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate.
What is the SMILES notation for ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate?
The canonical SMILES for ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate is CC.COC(=O)CC(C)Cc1ccc(/C(N)=N/NN)cc1.
What is the InChIKey of ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate?
The InChIKey is OGXAQBXCZNQLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.C2H6/c1-9(8-12(18)19-2)7-10-3-5-11(6-4-10)13(14)16-17-15;1-2/h3-6,9,17H,7-8,15H2,1-2H3,(H2,14,16);1-2H3.
What are the key properties of ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate?
ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate has a molecular weight of 294.40 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[4-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-3-methylbutanoate is sourced from PubChem (CID 142107029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).