(E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide

C12H21N3 — CID 178044420

IUPAC(E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide
SMILESC=C(C)/N=C(N)/C=C(\C)C1CCN(C)C1
InChIInChI=1S/C12H21N3/c1-9(2)14-12(13)7-10(3)11-5-6-15(4)8-11/h7,11H,1,5-6,8H2,2-4H3,(H2,13,14)/b10-7+
InChIKeyUVELMFMQVZSZJH-JXMROGBWSA-N
MW207.32 g/mol
LogP1.78
Rot. Bonds3

About (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide

(E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide (PubChem CID 178044420) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide.

Molecular Properties

Compound Name(E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide
PubChem CID178044420
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name(E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide
SMILESC=C(C)/N=C(N)/C=C(\C)C1CCN(C)C1
InChIInChI=1S/C12H21N3/c1-9(2)14-12(13)7-10(3)11-5-6-15(4)8-11/h7,11H,1,5-6,8H2,2-4H3,(H2,13,14)/b10-7+
InChIKeyUVELMFMQVZSZJH-JXMROGBWSA-N
XLogP1.78
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

2-(1-methylpyrrolidin-3-yl)prop-2-en-1-amine
CID 117266264
1-(1-methylpiperidin-3-yl)ethenamine
CID 58035148
2-amino-2-methyl-1-(1-methylpyrrolidin-3-yl)propan-1-one
CID 116915429
2-methyl-1-(1-methylpyrrolidin-3-yl)prop-2-en-1-amine
CID 164659550
3-amino-2,2-dimethyl-1-(1-methylpyrrolidin-3-yl)propan-1-one
CID 116915700
2-(1-methylpiperidin-3-yl)prop-2-enal
CID 117266772
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
(3S,4R)-4-[(Z)-but-2-en-2-yl]-1,3-dimethylpiperidine
CID 178147290
3-(1-methylpiperidin-4-yl)but-3-en-1-amine
CID 117268269
N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide
CID 63173412
2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 55134240
1-methylpyrrolidin-3-amine;sulfanol
CID 143564913

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide?
The IUPAC name of (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide (CID 178044420) is (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide.
What is the SMILES notation for (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide?
The canonical SMILES for (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide is C=C(C)/N=C(N)/C=C(\C)C1CCN(C)C1.
What is the InChIKey of (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide?
The InChIKey is UVELMFMQVZSZJH-JXMROGBWSA-N. The full InChI is InChI=1S/C12H21N3/c1-9(2)14-12(13)7-10(3)11-5-6-15(4)8-11/h7,11H,1,5-6,8H2,2-4H3,(H2,13,14)/b10-7+.
What are the key properties of (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide?
(E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide has a molecular weight of 207.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylpyrrolidin-3-yl)-N'-prop-1-en-2-ylbut-2-enimidamide is sourced from PubChem (CID 178044420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).