N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

C17H28N6O3 — CID 169172039

IUPACN-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCC(C)CC(C(=O)NO)C(=O)Nc1ccc(CN(N)/C=C(\N)CN)cc1
InChIInChI=1S/C17H28N6O3/c1-11(2)7-15(17(25)22-26)16(24)21-14-5-3-12(4-6-14)9-23(20)10-13(19)8-18/h3-6,10-11,15,26H,7-9,18-20H2,1-2H3,(H,21,24)(H,22,25)/b13-10-
InChIKeyUJBVIAIYLDMDQN-RAXLEYEMSA-N
MW364.45 g/mol
LogP0.23
Rot. Bonds9

About N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide

N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (PubChem CID 169172039) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.

Molecular Properties

Compound NameN-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
PubChem CID169172039
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC NameN-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
SMILESCC(C)CC(C(=O)NO)C(=O)Nc1ccc(CN(N)/C=C(\N)CN)cc1
InChIInChI=1S/C17H28N6O3/c1-11(2)7-15(17(25)22-26)16(24)21-14-5-3-12(4-6-14)9-23(20)10-13(19)8-18/h3-6,10-11,15,26H,7-9,18-20H2,1-2H3,(H,21,24)(H,22,25)/b13-10-
InChIKeyUJBVIAIYLDMDQN-RAXLEYEMSA-N
XLogP0.23
TPSA159.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 50.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol
CID 169172153
ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172188
ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride
CID 174057394
N-[4-(aminomethyl)phenyl]-2-(4-methylpentan-2-yloxy)propanamide
CID 60725469
N-hydroxy-N'-[4-[[4-[[(4-iodophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]methyl]phenyl]-2-(2-methylpropyl)propanediamide
CID 175935811
(2S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-2-amino-4-methylpentanamide
CID 119792493
(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]propanamide
CID 61146186
(2S)-2-amino-4-methyl-N-[4-(sulfamoylmethyl)phenyl]pentanamide;hydrochloride
CID 119701898
2,4-dimethyl-N-(4-methylphenyl)pentanamide
CID 170275837
N-[4-(aminomethyl)phenyl]-2-[methyl(3-methylbutyl)amino]propanamide
CID 61425557
methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate
CID 169172121
(2R)-N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-aminopropanamide;hydrochloride
CID 119328523

Frequently Asked Questions

What is the IUPAC name of N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The IUPAC name of N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide (CID 169172039) is N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide.
What is the SMILES notation for N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The canonical SMILES for N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is CC(C)CC(C(=O)NO)C(=O)Nc1ccc(CN(N)/C=C(\N)CN)cc1.
What is the InChIKey of N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
The InChIKey is UJBVIAIYLDMDQN-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-11(2)7-15(17(25)22-26)16(24)21-14-5-3-12(4-6-14)9-23(20)10-13(19)8-18/h3-6,10-11,15,26H,7-9,18-20H2,1-2H3,(H,21,24)(H,22,25)/b13-10-.
What are the key properties of N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide?
N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide has a molecular weight of 364.45 g/mol, XLogP of 0.23, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide is sourced from PubChem (CID 169172039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).