3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide

C17H28N4O — CID 95761523

IUPAC3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1cccc(CN=C(N(C)C)N(C)C)c1
InChIInChI=1S/C17H28N4O/c1-7-13(2)19-16(22)15-10-8-9-14(11-15)12-18-17(20(3)4)21(5)6/h8-11,13H,7,12H2,1-6H3,(H,19,22)/t13-/m0/s1
InChIKeyVMWIDXQVNQQTJG-ZDUSSCGKSA-N
MW304.44 g/mol
LogP2.19
Rot. Bonds5

About 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide

3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide (PubChem CID 95761523) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide.

Molecular Properties

Compound Name3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide
PubChem CID95761523
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1cccc(CN=C(N(C)C)N(C)C)c1
InChIInChI=1S/C17H28N4O/c1-7-13(2)19-16(22)15-10-8-9-14(11-15)12-18-17(20(3)4)21(5)6/h8-11,13H,7,12H2,1-6H3,(H,19,22)/t13-/m0/s1
InChIKeyVMWIDXQVNQQTJG-ZDUSSCGKSA-N
XLogP2.19
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[bis(dimethylamino)methylideneamino]methyl]-N-methylbenzamide
CID 111058827
N-butan-2-yl-3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111364927
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058533
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058531
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543
3-[[bis(dimethylamino)methylideneamino]methyl]benzamide;hydroiodide
CID 75493968
N-butan-2-yl-3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]benzamide
CID 110948290
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110943750
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 110962648
N-[(2R)-butan-2-yl]-3-(dimethylamino)benzamide
CID 25345776

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide?
The IUPAC name of 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide (CID 95761523) is 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide.
What is the SMILES notation for 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide?
The canonical SMILES for 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide is CC[C@H](C)NC(=O)c1cccc(CN=C(N(C)C)N(C)C)c1.
What is the InChIKey of 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide?
The InChIKey is VMWIDXQVNQQTJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O/c1-7-13(2)19-16(22)15-10-8-9-14(11-15)12-18-17(20(3)4)21(5)6/h8-11,13H,7,12H2,1-6H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide?
3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide has a molecular weight of 304.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(dimethylamino)methylideneamino]methyl]-N-[(2S)-butan-2-yl]benzamide is sourced from PubChem (CID 95761523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).