4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide

C17H28N4O — CID 111070772

IUPAC4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)NCCCC)cc1
InChIInChI=1S/C17H28N4O/c1-3-5-11-19-16(22)15-9-7-14(8-10-15)13-21-17(18)20-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3,(H,19,22)(H3,18,20,21)
InChIKeyULIYPLFZAKPGOH-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.42
Rot. Bonds9

About 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide

4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide (PubChem CID 111070772) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide.

Molecular Properties

Compound Name4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
PubChem CID111070772
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)NCCCC)cc1
InChIInChI=1S/C17H28N4O/c1-3-5-11-19-16(22)15-9-7-14(8-10-15)13-21-17(18)20-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3,(H,19,22)(H3,18,20,21)
InChIKeyULIYPLFZAKPGOH-UHFFFAOYSA-N
XLogP2.42
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.42
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

4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070804
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048575
4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070801
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070789
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048363
4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070836
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
1-butyl-2-[(4-methylsulfinylphenyl)methyl]guanidine
CID 111859665

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide?
The IUPAC name of 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide (CID 111070772) is 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide.
What is the SMILES notation for 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide?
The canonical SMILES for 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide is CCCCNC(=O)c1ccc(C/N=C(\N)NCCCC)cc1.
What is the InChIKey of 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide?
The InChIKey is ULIYPLFZAKPGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-3-5-11-19-16(22)15-9-7-14(8-10-15)13-21-17(18)20-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3,(H,19,22)(H3,18,20,21).
What are the key properties of 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide?
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide has a molecular weight of 304.44 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide is sourced from PubChem (CID 111070772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).