(3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide

C16H25N3O2 — CID 125491998

IUPAC(3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide
SMILESCC(C)COc1cccc(CN2CC[C@H](C(N)=NO)C2)c1
InChIInChI=1S/C16H25N3O2/c1-12(2)11-21-15-5-3-4-13(8-15)9-19-7-6-14(10-19)16(17)18-20/h3-5,8,12,14,20H,6-7,9-11H2,1-2H3,(H2,17,18)/t14-/m0/s1
InChIKeyUZUGGTNBMYWFPV-AWEZNQCLSA-N
MW291.40 g/mol
LogP2.29
Rot. Bonds6

About (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide

(3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide (PubChem CID 125491998) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide.

Molecular Properties

Compound Name(3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide
PubChem CID125491998
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name(3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide
SMILESCC(C)COc1cccc(CN2CC[C@H](C(N)=NO)C2)c1
InChIInChI=1S/C16H25N3O2/c1-12(2)11-21-15-5-3-4-13(8-15)9-19-7-6-14(10-19)16(17)18-20/h3-5,8,12,14,20H,6-7,9-11H2,1-2H3,(H2,17,18)/t14-/m0/s1
InChIKeyUZUGGTNBMYWFPV-AWEZNQCLSA-N
XLogP2.29
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide
CID 123192059
1-[[3-(2-methylpropoxy)phenyl]methyl]piperidine-4-carbohydrazide
CID 54848162
[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate
CID 118342664
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137344488
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
2-[[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl]methoxymethyl]pyridine
CID 118348745
(2R)-1-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 143915546
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440
(4-methylpiperazin-1-yl)-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazin-2-yl]methanone
CID 56884568
(4-methylpiperazin-1-yl)-[(2R)-4-[[3-(2-methylpropoxy)phenyl]methyl]piperazin-2-yl]methanone
CID 95708990
3-[3-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]propan-1-amine
CID 14026189

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide?
The IUPAC name of (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide (CID 125491998) is (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide.
What is the SMILES notation for (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide?
The canonical SMILES for (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide is CC(C)COc1cccc(CN2CC[C@H](C(N)=NO)C2)c1.
What is the InChIKey of (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide?
The InChIKey is UZUGGTNBMYWFPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(2)11-21-15-5-3-4-13(8-15)9-19-7-6-14(10-19)16(17)18-20/h3-5,8,12,14,20H,6-7,9-11H2,1-2H3,(H2,17,18)/t14-/m0/s1.
What are the key properties of (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide?
(3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide has a molecular weight of 291.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide is sourced from PubChem (CID 125491998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).