N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide

C28H31N3O — CID 72976116

IUPACN-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide
SMILESCOCC1CCCN1/C(=N\C(=N\C(C)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O/c1-22(23-13-6-3-7-14-23)29-27(24-15-8-4-9-16-24)30-28(25-17-10-5-11-18-25)31-20-12-19-26(31)21-32-2/h3-11,13-18,22,26H,12,19-21H2,1-2H3/b29-27+,30-28-
InChIKeyFISSDAQVUKDLBL-SWGBCSPSSA-N
MW425.58 g/mol
LogP5.75
Rot. Bonds6

About N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide

N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide (PubChem CID 72976116) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide
PubChem CID72976116
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC NameN-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide
SMILESCOCC1CCCN1/C(=N\C(=N\C(C)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O/c1-22(23-13-6-3-7-14-23)29-27(24-15-8-4-9-16-24)30-28(25-17-10-5-11-18-25)31-20-12-19-26(31)21-32-2/h3-11,13-18,22,26H,12,19-21H2,1-2H3/b29-27+,30-28-
InChIKeyFISSDAQVUKDLBL-SWGBCSPSSA-N
XLogP5.75
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylacetic acid
CID 11172721
(2S)-2-(methoxymethyl)-1-[(1E)-4-methyl-1-phenylpenta-1,3-dien-3-yl]pyrrolidine
CID 11000172
[(1R,2R)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenylpropyl]-methylazanide
CID 87106744
[(1R,2R)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenylpropyl]-methylazanide
CID 87107130
(2R)-2-hydroxy-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 12714099
3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
CID 167888085
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474
(E)-1-cyclopenta-2,4-dien-1-yl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylmethanimine
CID 177467304
(2S)-N-[(1R)-1,3-diphenylpropyl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 134924028
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
[2-[(1S)-1-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]cyclopentyl]-diphenylphosphane
CID 58160428

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide?
The IUPAC name of N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide (CID 72976116) is N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide.
What is the SMILES notation for N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide?
The canonical SMILES for N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide is COCC1CCCN1/C(=N\C(=N\C(C)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide?
The InChIKey is FISSDAQVUKDLBL-SWGBCSPSSA-N. The full InChI is InChI=1S/C28H31N3O/c1-22(23-13-6-3-7-14-23)29-27(24-15-8-4-9-16-24)30-28(25-17-10-5-11-18-25)31-20-12-19-26(31)21-32-2/h3-11,13-18,22,26H,12,19-21H2,1-2H3/b29-27+,30-28-.
What are the key properties of N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide?
N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide has a molecular weight of 425.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)pyrrolidin-1-yl]-phenylmethylidene]-N'-(1-phenylethyl)benzenecarboximidamide is sourced from PubChem (CID 72976116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).