(1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine

C25H35N3O — CID 15781130

IUPAC(1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35N3O/c1-21(2)25(17-26-28-16-10-15-24(28)20-29-3)27(18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23/h4-9,11-14,17,21,24-25H,10,15-16,18-20H2,1-3H3/b26-17+/t24-,25+/m0/s1
InChIKeyCJHXTBOLTUVDSV-TZPSQSCCSA-N
MW393.57 g/mol
LogP4.81
Rot. Bonds10

About (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine

(1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine (PubChem CID 15781130) has the molecular formula C25H35N3O and a molecular weight of 393.57 g/mol. Its IUPAC name is (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine.

Molecular Properties

Compound Name(1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine
PubChem CID15781130
Molecular FormulaC25H35N3O
Molecular Weight393.57 g/mol
Exact Mass393.28
IUPAC Name(1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35N3O/c1-21(2)25(17-26-28-16-10-15-24(28)20-29-3)27(18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23/h4-9,11-14,17,21,24-25H,10,15-16,18-20H2,1-3H3/b26-17+/t24-,25+/m0/s1
InChIKeyCJHXTBOLTUVDSV-TZPSQSCCSA-N
XLogP4.81
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylmethanimine
CID 11024637
(2E)-N,N-dibenzyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminoethanamine
CID 11078657
(E)-2-(3-fluorophenyl)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine
CID 155666015
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanimine
CID 10857334
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-imine
CID 10868593
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 11402354
(E)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-diphenylbutan-2-imine
CID 13283581
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 13329770
(E)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 14168778
(E,2S)-2-benzyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
CID 14641138
(E,2R)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 15971722
(Z)-N-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 101166696

Frequently Asked Questions

What is the IUPAC name of (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine?
The IUPAC name of (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine (CID 15781130) is (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine.
What is the SMILES notation for (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine?
The canonical SMILES for (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine is COC[C@@H]1CCCN1/N=C/[C@H](C(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine?
The InChIKey is CJHXTBOLTUVDSV-TZPSQSCCSA-N. The full InChI is InChI=1S/C25H35N3O/c1-21(2)25(17-26-28-16-10-15-24(28)20-29-3)27(18-22-11-6-4-7-12-22)19-23-13-8-5-9-14-23/h4-9,11-14,17,21,24-25H,10,15-16,18-20H2,1-3H3/b26-17+/t24-,25+/m0/s1.
What are the key properties of (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine?
(1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine has a molecular weight of 393.57 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2S)-N,N-dibenzyl-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-amine is sourced from PubChem (CID 15781130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).