N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide

C8H16N2O2 — CID 177061152

IUPACN-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide
SMILESC/C=C(\C)NC(=O)CCNCO
InChIInChI=1S/C8H16N2O2/c1-3-7(2)10-8(12)4-5-9-6-11/h3,9,11H,4-6H2,1-2H3,(H,10,12)/b7-3+
InChIKeyLIFLSQSCSQHELI-XVNBXDOJSA-N
MW172.23 g/mol
LogP-0.04
Rot. Bonds5

About N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide

N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide (PubChem CID 177061152) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide
PubChem CID177061152
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC NameN-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide
SMILESC/C=C(\C)NC(=O)CCNCO
InChIInChI=1S/C8H16N2O2/c1-3-7(2)10-8(12)4-5-9-6-11/h3,9,11H,4-6H2,1-2H3,(H,10,12)/b7-3+
InChIKeyLIFLSQSCSQHELI-XVNBXDOJSA-N
XLogP-0.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-but-2-en-2-yl]-methylamino]-N-formylpropanamide
CID 156707047

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide?
The IUPAC name of N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide (CID 177061152) is N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide?
The canonical SMILES for N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide is C/C=C(\C)NC(=O)CCNCO.
What is the InChIKey of N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide?
The InChIKey is LIFLSQSCSQHELI-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-7(2)10-8(12)4-5-9-6-11/h3,9,11H,4-6H2,1-2H3,(H,10,12)/b7-3+.
What are the key properties of N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide?
N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide has a molecular weight of 172.23 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]-3-(hydroxymethylamino)propanamide is sourced from PubChem (CID 177061152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).