N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide

C15H25N3O2 — CID 114482548

IUPACN'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN(CCCO)C(C)C
InChIInChI=1S/C15H25N3O2/c1-11(2)18(7-4-8-19)10-14-6-5-13(9-12(14)3)15(16)17-20/h5-6,9,11,19-20H,4,7-8,10H2,1-3H3,(H2,16,17)
InChIKeyAQBIAYONYAJTBR-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.68
Rot. Bonds7

About N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide

N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide (PubChem CID 114482548) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide
PubChem CID114482548
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN(CCCO)C(C)C
InChIInChI=1S/C15H25N3O2/c1-11(2)18(7-4-8-19)10-14-6-5-13(9-12(14)3)15(16)17-20/h5-6,9,11,19-20H,4,7-8,10H2,1-3H3,(H2,16,17)
InChIKeyAQBIAYONYAJTBR-UHFFFAOYSA-N
XLogP1.68
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide 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

N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
CID 114482556
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482555
4-[[3-(dimethylamino)propyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482608
4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid
CID 114484567
N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]-3-methylbenzenecarboximidamide
CID 107853266
N'-hydroxy-4-[(5-hydroxypentylamino)methyl]-3-methylbenzenecarboximidamide
CID 107317916
N'-hydroxy-4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482519
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484122
4-[[ethyl(2-ethylbutyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482527
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399364
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 77000861

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide (CID 114482548) is N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CN(CCCO)C(C)C.
What is the InChIKey of N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide?
The InChIKey is AQBIAYONYAJTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)18(7-4-8-19)10-14-6-5-13(9-12(14)3)15(16)17-20/h5-6,9,11,19-20H,4,7-8,10H2,1-3H3,(H2,16,17).
What are the key properties of N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide?
N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide has a molecular weight of 279.38 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 114482548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).