(Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide

C12H22N2O3 — CID 88637650

IUPAC(Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide
SMILESCC(C)CCOCCCNC(=O)/C=C\C(N)=O
InChIInChI=1S/C12H22N2O3/c1-10(2)6-9-17-8-3-7-14-12(16)5-4-11(13)15/h4-5,10H,3,6-9H2,1-2H3,(H2,13,15)(H,14,16)/b5-4-
InChIKeyIYYXMPPRZMHXNQ-PLNGDYQASA-N
MW242.32 g/mol
LogP0.60
Rot. Bonds9

About (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide

(Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide (PubChem CID 88637650) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide.

Molecular Properties

Compound Name(Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide
PubChem CID88637650
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide
SMILESCC(C)CCOCCCNC(=O)/C=C\C(N)=O
InChIInChI=1S/C12H22N2O3/c1-10(2)6-9-17-8-3-7-14-12(16)5-4-11(13)15/h4-5,10H,3,6-9H2,1-2H3,(H2,13,15)(H,14,16)/b5-4-
InChIKeyIYYXMPPRZMHXNQ-PLNGDYQASA-N
XLogP0.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide?
The IUPAC name of (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide (CID 88637650) is (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide.
What is the SMILES notation for (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide?
The canonical SMILES for (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide is CC(C)CCOCCCNC(=O)/C=C\C(N)=O.
What is the InChIKey of (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide?
The InChIKey is IYYXMPPRZMHXNQ-PLNGDYQASA-N. The full InChI is InChI=1S/C12H22N2O3/c1-10(2)6-9-17-8-3-7-14-12(16)5-4-11(13)15/h4-5,10H,3,6-9H2,1-2H3,(H2,13,15)(H,14,16)/b5-4-.
What are the key properties of (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide?
(Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide has a molecular weight of 242.32 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[3-(3-methylbutoxy)propyl]but-2-enediamide is sourced from PubChem (CID 88637650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).