2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide

C16H34N4O — CID 20759430

IUPAC2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(C(=O)NCCCCN=C(N)N)C(C)(C)C
InChIInChI=1S/C16H34N4O/c1-15(2,3)11-12(16(4,5)6)13(21)19-9-7-8-10-20-14(17)18/h12H,7-11H2,1-6H3,(H,19,21)(H4,17,18,20)
InChIKeyXMSYWWTVGBAXJC-UHFFFAOYSA-N
MW298.48 g/mol
LogP2.25
Rot. Bonds7

About 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide

2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide (PubChem CID 20759430) has the molecular formula C16H34N4O and a molecular weight of 298.48 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide
PubChem CID20759430
Molecular FormulaC16H34N4O
Molecular Weight298.48 g/mol
Exact Mass298.27
IUPAC Name2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(C(=O)NCCCCN=C(N)N)C(C)(C)C
InChIInChI=1S/C16H34N4O/c1-15(2,3)11-12(16(4,5)6)13(21)19-9-7-8-10-20-14(17)18/h12H,7-11H2,1-6H3,(H,19,21)(H4,17,18,20)
InChIKeyXMSYWWTVGBAXJC-UHFFFAOYSA-N
XLogP2.25
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide?
The IUPAC name of 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide (CID 20759430) is 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide.
What is the SMILES notation for 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide?
The canonical SMILES for 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide is CC(C)(C)CC(C(=O)NCCCCN=C(N)N)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide?
The InChIKey is XMSYWWTVGBAXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-15(2,3)11-12(16(4,5)6)13(21)19-9-7-8-10-20-14(17)18/h12H,7-11H2,1-6H3,(H,19,21)(H4,17,18,20).
What are the key properties of 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide?
2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide has a molecular weight of 298.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 20759430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).