2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C16H32N4O — CID 111195440

IUPAC2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)CCCCC
InChIInChI=1S/C16H32N4O/c1-7-8-9-10-14(4)19-16(17-11-13(2)3)18-12-15(21)20(5)6/h14H,2,7-12H2,1,3-6H3,(H2,17,18,19)
InChIKeyVJKRVKUNPIKLHQ-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.15
Rot. Bonds9

About 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111195440) has the molecular formula C16H32N4O and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111195440
Molecular FormulaC16H32N4O
Molecular Weight296.46 g/mol
Exact Mass296.26
IUPAC Name2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)CCCCC
InChIInChI=1S/C16H32N4O/c1-7-8-9-10-14(4)19-16(17-11-13(2)3)18-12-15(21)20(5)6/h14H,2,7-12H2,1,3-6H3,(H2,17,18,19)
InChIKeyVJKRVKUNPIKLHQ-UHFFFAOYSA-N
XLogP2.15
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111212987
2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769420
2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111195585
2-[[(2-methoxyethylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541180
2-[[(butan-2-ylamino)-(hexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545319
2-[[(2-ethylbutylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111778777
N,N-dimethyl-2-[[(octan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 111905753
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide
CID 110044717
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide
CID 110035761
2-[[[5-(diethylamino)pentan-2-ylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110999511
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
CID 110044716

Frequently Asked Questions

What is the IUPAC name of 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111195440) is 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)NC(C)CCCCC.
What is the InChIKey of 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is VJKRVKUNPIKLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O/c1-7-8-9-10-14(4)19-16(17-11-13(2)3)18-12-15(21)20(5)6/h14H,2,7-12H2,1,3-6H3,(H2,17,18,19).
What are the key properties of 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 296.46 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111195440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).