3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide

C16H26N4O — CID 111058612

IUPAC3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCCN/C(N)=N/Cc1cccc(C(=O)NCCC)c1
InChIInChI=1S/C16H26N4O/c1-3-5-10-19-16(17)20-12-13-7-6-8-14(11-13)15(21)18-9-4-2/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,21)(H3,17,19,20)
InChIKeySECSFEAQASZAAX-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.03
Rot. Bonds8

About 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide

3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111058612) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111058612
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCCN/C(N)=N/Cc1cccc(C(=O)NCCC)c1
InChIInChI=1S/C16H26N4O/c1-3-5-10-19-16(17)20-12-13-7-6-8-14(11-13)15(21)18-9-4-2/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,21)(H3,17,19,20)
InChIKeySECSFEAQASZAAX-UHFFFAOYSA-N
XLogP2.03
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.03
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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Related Compounds

3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
CID 110916099
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111058671
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058666
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058658
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368
3-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111071184
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide (CID 111058612) is 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide is CCCCN/C(N)=N/Cc1cccc(C(=O)NCCC)c1.
What is the InChIKey of 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is SECSFEAQASZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-3-5-10-19-16(17)20-12-13-7-6-8-14(11-13)15(21)18-9-4-2/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,21)(H3,17,19,20).
What are the key properties of 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide?
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 290.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111058612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).