N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide

C18H28N4O — CID 129382995

IUPACN'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide
SMILESC[C@H]1C[C@H](C/N=C(\N)N2CCOCC2)CN1Cc1ccccc1
InChIInChI=1S/C18H28N4O/c1-15-11-17(12-20-18(19)21-7-9-23-10-8-21)14-22(15)13-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H2,19,20)/t15-,17+/m0/s1
InChIKeyZZHSODUXLAWJEP-DOTOQJQBSA-N
MW316.45 g/mol
LogP1.54
Rot. Bonds4

About N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide

N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide (PubChem CID 129382995) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide
PubChem CID129382995
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide
SMILESC[C@H]1C[C@H](C/N=C(\N)N2CCOCC2)CN1Cc1ccccc1
InChIInChI=1S/C18H28N4O/c1-15-11-17(12-20-18(19)21-7-9-23-10-8-21)14-22(15)13-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H2,19,20)/t15-,17+/m0/s1
InChIKeyZZHSODUXLAWJEP-DOTOQJQBSA-N
XLogP1.54
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide (CID 129382995) is N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide is C[C@H]1C[C@H](C/N=C(\N)N2CCOCC2)CN1Cc1ccccc1.
What is the InChIKey of N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide?
The InChIKey is ZZHSODUXLAWJEP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H28N4O/c1-15-11-17(12-20-18(19)21-7-9-23-10-8-21)14-22(15)13-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H2,19,20)/t15-,17+/m0/s1.
What are the key properties of N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide?
N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide has a molecular weight of 316.45 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3S,5S)-1-benzyl-5-methylpyrrolidin-3-yl]methyl]morpholine-4-carboximidamide is sourced from PubChem (CID 129382995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).