N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide

C14H20BrN3 — CID 144904005

IUPACN-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide
SMILESC=C(Br)/C=C\C(=C)C(=C)N/C(=N\C)C1CCCN1
InChIInChI=1S/C14H20BrN3/c1-10(7-8-11(2)15)12(3)18-14(16-4)13-6-5-9-17-13/h7-8,13,17H,1-3,5-6,9H2,4H3,(H,16,18)/b8-7-
InChIKeyWXZAKKUGDFITCQ-FPLPWBNLSA-N
MW310.24 g/mol
LogP2.89
Rot. Bonds5

About N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide

N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide (PubChem CID 144904005) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide
PubChem CID144904005
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC NameN-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide
SMILESC=C(Br)/C=C\C(=C)C(=C)N/C(=N\C)C1CCCN1
InChIInChI=1S/C14H20BrN3/c1-10(7-8-11(2)15)12(3)18-14(16-4)13-6-5-9-17-13/h7-8,13,17H,1-3,5-6,9H2,4H3,(H,16,18)/b8-7-
InChIKeyWXZAKKUGDFITCQ-FPLPWBNLSA-N
XLogP2.89
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.89
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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Related Compounds

ethane;(2S)-2-prop-1-en-2-ylpyrrolidine
CID 142069631
N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]methanimine
CID 142562226
1-methoxy-3-methylimino-2-pyrrolidin-2-ylprop-1-en-1-amine
CID 149399926
(2S)-N-[(2S,3S)-6-cyclopentyl-3,4-dimethylhexan-2-yl]-N'-methylpyrrolidine-2-carboximidamide
CID 129144345
potassium (2S)-pyrrolidine-2-carboxylate
CID 23681229
2-[[(2S)-pyrrolidine-2-carbonyl]amino]prop-2-enoic acid
CID 131113493
ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine
CID 155692364
2-amino-2-[(2S)-pyrrolidin-2-yl]ethenol
CID 89091294
2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine
CID 172597875
potassium (2R)-pyrrolidine-2-carboxylic acid
CID 177481174
2-[(E)-pent-2-en-3-yl]pyrrolidine
CID 55299254
N-(2-methylprop-2-enyl)pyrrolidine-2-carboxamide
CID 112703892

Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide?
The IUPAC name of N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide (CID 144904005) is N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide.
What is the SMILES notation for N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide?
The canonical SMILES for N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide is C=C(Br)/C=C\C(=C)C(=C)N/C(=N\C)C1CCCN1.
What is the InChIKey of N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide?
The InChIKey is WXZAKKUGDFITCQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-10(7-8-11(2)15)12(3)18-14(16-4)13-6-5-9-17-13/h7-8,13,17H,1-3,5-6,9H2,4H3,(H,16,18)/b8-7-.
What are the key properties of N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide?
N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide has a molecular weight of 310.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide is sourced from PubChem (CID 144904005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).