N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide

C13H23N3O2 — CID 4641669

IUPACN'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)NN=C(CCC)CCC
InChIInChI=1S/C13H23N3O2/c1-4-7-11(8-5-2)15-16-13(18)10-12(17)14-9-6-3/h6H,3-5,7-10H2,1-2H3,(H,14,17)(H,16,18)
InChIKeyGVTVJTBNQNKAMO-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.75
Rot. Bonds9

About N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide

N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide (PubChem CID 4641669) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide
PubChem CID4641669
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)NN=C(CCC)CCC
InChIInChI=1S/C13H23N3O2/c1-4-7-11(8-5-2)15-16-13(18)10-12(17)14-9-6-3/h6H,3-5,7-10H2,1-2H3,(H,14,17)(H,16,18)
InChIKeyGVTVJTBNQNKAMO-UHFFFAOYSA-N
XLogP1.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.75
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'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide?
The IUPAC name of N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide (CID 4641669) is N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)NN=C(CCC)CCC.
What is the InChIKey of N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide?
The InChIKey is GVTVJTBNQNKAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-7-11(8-5-2)15-16-13(18)10-12(17)14-9-6-3/h6H,3-5,7-10H2,1-2H3,(H,14,17)(H,16,18).
What are the key properties of N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide?
N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide has a molecular weight of 253.35 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(heptan-4-ylideneamino)-N-prop-2-enylpropanediamide is sourced from PubChem (CID 4641669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).