N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide

C12H20N2O — CID 139317795

IUPACN-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide
SMILESCC/C=C\C(=C/CN1CCCC1)NC=O
InChIInChI=1S/C12H20N2O/c1-2-3-6-12(13-11-15)7-10-14-8-4-5-9-14/h3,6-7,11H,2,4-5,8-10H2,1H3,(H,13,15)/b6-3-,12-7+
InChIKeyFTHDTXHEQQCDAC-JPGLKTBSSA-N
MW208.31 g/mol
LogP1.68
Rot. Bonds6

About N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide

N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide (PubChem CID 139317795) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide.

Molecular Properties

Compound NameN-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide
PubChem CID139317795
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC NameN-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide
SMILESCC/C=C\C(=C/CN1CCCC1)NC=O
InChIInChI=1S/C12H20N2O/c1-2-3-6-12(13-11-15)7-10-14-8-4-5-9-14/h3,6-7,11H,2,4-5,8-10H2,1H3,(H,13,15)/b6-3-,12-7+
InChIKeyFTHDTXHEQQCDAC-JPGLKTBSSA-N
XLogP1.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide?
The IUPAC name of N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide (CID 139317795) is N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide.
What is the SMILES notation for N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide?
The canonical SMILES for N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide is CC/C=C\C(=C/CN1CCCC1)NC=O.
What is the InChIKey of N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide?
The InChIKey is FTHDTXHEQQCDAC-JPGLKTBSSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-3-6-12(13-11-15)7-10-14-8-4-5-9-14/h3,6-7,11H,2,4-5,8-10H2,1H3,(H,13,15)/b6-3-,12-7+.
What are the key properties of N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide?
N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide has a molecular weight of 208.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide is sourced from PubChem (CID 139317795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).