N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine

C23H26N4O — CID 140880496

IUPACN-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine
SMILES[C-]#[N+]c1cccc(/C=C/c2cc(CNCC3CCNC3)cc(OCC=C)c2)n1
InChIInChI=1S/C23H26N4O/c1-3-11-28-22-13-18(7-8-21-5-4-6-23(24-2)27-21)12-20(14-22)17-26-16-19-9-10-25-15-19/h3-8,12-14,19,25-26H,1,9-11,15-17H2/b8-7+
InChIKeyLMUKEPPLQXQSGZ-BQYQJAHWSA-N
MW374.49 g/mol
LogP4.07
Rot. Bonds9

About N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine

N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine (PubChem CID 140880496) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine
PubChem CID140880496
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC NameN-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine
SMILES[C-]#[N+]c1cccc(/C=C/c2cc(CNCC3CCNC3)cc(OCC=C)c2)n1
InChIInChI=1S/C23H26N4O/c1-3-11-28-22-13-18(7-8-21-5-4-6-23(24-2)27-21)12-20(14-22)17-26-16-19-9-10-25-15-19/h3-8,12-14,19,25-26H,1,9-11,15-17H2/b8-7+
InChIKeyLMUKEPPLQXQSGZ-BQYQJAHWSA-N
XLogP4.07
TPSA50.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]methanamine
CID 135164831
1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine
CID 135164785
1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine
CID 135174194
N-[[6-[(E)-2-(5-isocyano-3-pyridinyl)ethenyl]-4-phenylmethoxy-2-pyridinyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 140880470
N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
CID 135174217
N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 146232416
N-[[3-[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(1H-imidazol-5-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135164774
N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135164843
N-(naphthalen-2-ylmethyl)-1-pyrrolidin-3-ylmethanamine
CID 115208869
N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135164918
N-[[3-[(4-iodophenyl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135164752
N-benzyl-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 10726362

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The IUPAC name of N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine (CID 140880496) is N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine.
What is the SMILES notation for N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The canonical SMILES for N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine is [C-]#[N+]c1cccc(/C=C/c2cc(CNCC3CCNC3)cc(OCC=C)c2)n1.
What is the InChIKey of N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The InChIKey is LMUKEPPLQXQSGZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H26N4O/c1-3-11-28-22-13-18(7-8-21-5-4-6-23(24-2)27-21)12-20(14-22)17-26-16-19-9-10-25-15-19/h3-8,12-14,19,25-26H,1,9-11,15-17H2/b8-7+.
What are the key properties of N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine has a molecular weight of 374.49 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-2-(6-isocyano-2-pyridinyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 140880496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).