3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide

C16H26N4O — CID 111158189

IUPAC3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCCCN(C)/C(=N/Cc1cccc(C(N)=O)c1)NCC
InChIInChI=1S/C16H26N4O/c1-4-6-10-20(3)16(18-5-2)19-12-13-8-7-9-14(11-13)15(17)21/h7-9,11H,4-6,10,12H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyKHVOCBBSSPWGRY-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.98
Rot. Bonds7

About 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide

3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111158189) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
PubChem CID111158189
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCCCN(C)/C(=N/Cc1cccc(C(N)=O)c1)NCC
InChIInChI=1S/C16H26N4O/c1-4-6-10-20(3)16(18-5-2)19-12-13-8-7-9-14(11-13)15(17)21/h7-9,11H,4-6,10,12H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyKHVOCBBSSPWGRY-UHFFFAOYSA-N
XLogP1.98
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110950673
3-[[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111299166
N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111158521
1-butyl-2-[(3-cyanophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111160353
3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
CID 109385718
1-butyl-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-1-methylguanidine
CID 111159419
N-tert-butyl-3-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109498150
3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109456627
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111158586
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111241462
3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 110955462
2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111159958

Frequently Asked Questions

What is the IUPAC name of 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide (CID 111158189) is 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide is CCCCN(C)/C(=N/Cc1cccc(C(N)=O)c1)NCC.
What is the InChIKey of 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is KHVOCBBSSPWGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-4-6-10-20(3)16(18-5-2)19-12-13-8-7-9-14(11-13)15(17)21/h7-9,11H,4-6,10,12H2,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide?
3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 290.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111158189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).