(2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide

C13H23N3 — CID 129144282

IUPAC(2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide
SMILESC=C/C=C(\N/C(=N/C)[C@@H]1CCCN1)C(C)C
InChIInChI=1S/C13H23N3/c1-5-7-11(10(2)3)16-13(14-4)12-8-6-9-15-12/h5,7,10,12,15H,1,6,8-9H2,2-4H3,(H,14,16)/b11-7-/t12-/m0/s1
InChIKeyJXCRURFNNLYTRV-RDQDRAATSA-N
MW221.35 g/mol
LogP2.08
Rot. Bonds4

About (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide

(2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide (PubChem CID 129144282) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide
PubChem CID129144282
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name(2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide
SMILESC=C/C=C(\N/C(=N/C)[C@@H]1CCCN1)C(C)C
InChIInChI=1S/C13H23N3/c1-5-7-11(10(2)3)16-13(14-4)12-8-6-9-15-12/h5,7,10,12,15H,1,6,8-9H2,2-4H3,(H,14,16)/b11-7-/t12-/m0/s1
InChIKeyJXCRURFNNLYTRV-RDQDRAATSA-N
XLogP2.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide (CID 129144282) is (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide is C=C/C=C(\N/C(=N/C)[C@@H]1CCCN1)C(C)C.
What is the InChIKey of (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide?
The InChIKey is JXCRURFNNLYTRV-RDQDRAATSA-N. The full InChI is InChI=1S/C13H23N3/c1-5-7-11(10(2)3)16-13(14-4)12-8-6-9-15-12/h5,7,10,12,15H,1,6,8-9H2,2-4H3,(H,14,16)/b11-7-/t12-/m0/s1.
What are the key properties of (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide?
(2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide has a molecular weight of 221.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-methyl-N-[(3Z)-2-methylhexa-3,5-dien-3-yl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 129144282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).