4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide

C16H23N5O2 — CID 111048600

IUPAC4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
SMILESNC(=O)CNC(=O)c1ccc(C/N=C(\N)NCC2CCC2)cc1
InChIInChI=1S/C16H23N5O2/c17-14(22)10-19-15(23)13-6-4-12(5-7-13)9-21-16(18)20-8-11-2-1-3-11/h4-7,11H,1-3,8-10H2,(H2,17,22)(H,19,23)(H3,18,20,21)
InChIKeyFJEQTAIGWSFYLU-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.11
Rot. Bonds7

About 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide

4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide (PubChem CID 111048600) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide.

Molecular Properties

Compound Name4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
PubChem CID111048600
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
SMILESNC(=O)CNC(=O)c1ccc(C/N=C(\N)NCC2CCC2)cc1
InChIInChI=1S/C16H23N5O2/c17-14(22)10-19-15(23)13-6-4-12(5-7-13)9-21-16(18)20-8-11-2-1-3-11/h4-7,11H,1-3,8-10H2,(H2,17,22)(H,19,23)(H3,18,20,21)
InChIKeyFJEQTAIGWSFYLU-UHFFFAOYSA-N
XLogP0.11
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.11
H-Bond Donors ≤ 54
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

1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816
N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111946668
4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048575
N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061536
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
N-(2-amino-2-oxoethyl)-4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111048623
1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111089846
N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 110987686
1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039023
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138693
1-(cyclobutylmethyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051695

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide?
The IUPAC name of 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide (CID 111048600) is 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide.
What is the SMILES notation for 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide?
The canonical SMILES for 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide is NC(=O)CNC(=O)c1ccc(C/N=C(\N)NCC2CCC2)cc1.
What is the InChIKey of 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide?
The InChIKey is FJEQTAIGWSFYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c17-14(22)10-19-15(23)13-6-4-12(5-7-13)9-21-16(18)20-8-11-2-1-3-11/h4-7,11H,1-3,8-10H2,(H2,17,22)(H,19,23)(H3,18,20,21).
What are the key properties of 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide?
4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide has a molecular weight of 317.39 g/mol, XLogP of 0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide is sourced from PubChem (CID 111048600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).