N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide

C9H16N2O — CID 89227881

IUPACN-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide
SMILESC=C(C)NC/C=C/CNC(C)=O
InChIInChI=1S/C9H16N2O/c1-8(2)10-6-4-5-7-11-9(3)12/h4-5,10H,1,6-7H2,2-3H3,(H,11,12)/b5-4+
InChIKeyMSMGPZOGAZJGBM-SNAWJCMRSA-N
MW168.24 g/mol
LogP0.80
Rot. Bonds5

About N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide

N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide (PubChem CID 89227881) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide.

Molecular Properties

Compound NameN-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide
PubChem CID89227881
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC NameN-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide
SMILESC=C(C)NC/C=C/CNC(C)=O
InChIInChI=1S/C9H16N2O/c1-8(2)10-6-4-5-7-11-9(3)12/h4-5,10H,1,6-7H2,2-3H3,(H,11,12)/b5-4+
InChIKeyMSMGPZOGAZJGBM-SNAWJCMRSA-N
XLogP0.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide?
The IUPAC name of N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide (CID 89227881) is N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide.
What is the SMILES notation for N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide?
The canonical SMILES for N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide is C=C(C)NC/C=C/CNC(C)=O.
What is the InChIKey of N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide?
The InChIKey is MSMGPZOGAZJGBM-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(2)10-6-4-5-7-11-9(3)12/h4-5,10H,1,6-7H2,2-3H3,(H,11,12)/b5-4+.
What are the key properties of N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide?
N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide has a molecular weight of 168.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(prop-1-en-2-ylamino)but-2-enyl]acetamide is sourced from PubChem (CID 89227881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).