N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide

C12H21N3O2 — CID 6060981

IUPACN'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C(/C)CCCC
InChIInChI=1S/C12H21N3O2/c1-4-6-7-10(3)14-15-12(17)9-11(16)13-8-5-2/h5H,2,4,6-9H2,1,3H3,(H,13,16)(H,15,17)/b14-10-
InChIKeySSEPHBPWBLLHAM-UVTDQMKNSA-N
MW239.32 g/mol
LogP1.36
Rot. Bonds8

About N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide

N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide (PubChem CID 6060981) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide
PubChem CID6060981
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C(/C)CCCC
InChIInChI=1S/C12H21N3O2/c1-4-6-7-10(3)14-15-12(17)9-11(16)13-8-5-2/h5H,2,4,6-9H2,1,3H3,(H,13,16)(H,15,17)/b14-10-
InChIKeySSEPHBPWBLLHAM-UVTDQMKNSA-N
XLogP1.36
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide?
The IUPAC name of N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide (CID 6060981) is N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)N/N=C(/C)CCCC.
What is the InChIKey of N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide?
The InChIKey is SSEPHBPWBLLHAM-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-6-7-10(3)14-15-12(17)9-11(16)13-8-5-2/h5H,2,4,6-9H2,1,3H3,(H,13,16)(H,15,17)/b14-10-.
What are the key properties of N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide?
N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide has a molecular weight of 239.32 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-hexan-2-ylideneamino]-N-prop-2-enylpropanediamide is sourced from PubChem (CID 6060981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).