N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide

C16H26N4O — CID 114483025

IUPACN'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCC(C)N1CCCC1
InChIInChI=1S/C16H26N4O/c1-12-9-14(16(17)19-21)5-6-15(12)11-18-10-13(2)20-7-3-4-8-20/h5-6,9,13,18,21H,3-4,7-8,10-11H2,1-2H3,(H2,17,19)
InChIKeyQTMLIHHVMAVLHF-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.66
Rot. Bonds6

About N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide (PubChem CID 114483025) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
PubChem CID114483025
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCC(C)N1CCCC1
InChIInChI=1S/C16H26N4O/c1-12-9-14(16(17)19-21)5-6-15(12)11-18-10-13(2)20-7-3-4-8-20/h5-6,9,13,18,21H,3-4,7-8,10-11H2,1-2H3,(H2,17,19)
InChIKeyQTMLIHHVMAVLHF-UHFFFAOYSA-N
XLogP1.66
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.66
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'}

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Related Compounds

3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 102667377
N'-hydroxy-2-[(2-piperidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 77031315
4-[[[(1S)-1-cyclopentylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930170
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 104930169
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
N'-hydroxy-4-[(5-hydroxypentylamino)methyl]-3-methylbenzenecarboximidamide
CID 107317916
N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]-3-methylbenzenecarboximidamide
CID 107853266
N'-hydroxy-4-[[(3-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzenecarboximidamide
CID 106136351
N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
CID 104930166
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482972
N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 114482620

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide (CID 114483025) is N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNCC(C)N1CCCC1.
What is the InChIKey of N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
The InChIKey is QTMLIHHVMAVLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12-9-14(16(17)19-21)5-6-15(12)11-18-10-13(2)20-7-3-4-8-20/h5-6,9,13,18,21H,3-4,7-8,10-11H2,1-2H3,(H2,17,19).
What are the key properties of N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide has a molecular weight of 290.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 114483025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).