2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

C16H27N5O — CID 111095936

IUPAC2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC(C)CCN/C(N)=N/CC(=O)N(C)CCc1ccccn1
InChIInChI=1S/C16H27N5O/c1-13(2)7-10-19-16(17)20-12-15(22)21(3)11-8-14-6-4-5-9-18-14/h4-6,9,13H,7-8,10-12H2,1-3H3,(H3,17,19,20)
InChIKeyNLRMVPCIJREDQV-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.03
Rot. Bonds8

About 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 111095936) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID111095936
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC(C)CCN/C(N)=N/CC(=O)N(C)CCc1ccccn1
InChIInChI=1S/C16H27N5O/c1-13(2)7-10-19-16(17)20-12-15(22)21(3)11-8-14-6-4-5-9-18-14/h4-6,9,13H,7-8,10-12H2,1-3H3,(H3,17,19,20)
InChIKeyNLRMVPCIJREDQV-UHFFFAOYSA-N
XLogP1.03
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[amino-(2-methoxyethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 110935205
2-[[amino-(propan-2-ylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111095959
2-[[amino-(butan-2-ylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110935214
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 110978479
N-methyl-2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110978478
2-[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111970775
2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110935198
2-[[ethylamino(propylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111228150
2-(2-hydroxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111025296
2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111195844
2-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-propylacetamide
CID 111032170
4-amino-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]pentanamide
CID 120565270

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (CID 111095936) is 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is CC(C)CCN/C(N)=N/CC(=O)N(C)CCc1ccccn1.
What is the InChIKey of 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is NLRMVPCIJREDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-13(2)7-10-19-16(17)20-12-15(22)21(3)11-8-14-6-4-5-9-18-14/h4-6,9,13H,7-8,10-12H2,1-3H3,(H3,17,19,20).
What are the key properties of 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 305.43 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 111095936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).