N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide

C23H29N5O2 — CID 45483056

IUPACN-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccn3)CC2)c1OC
InChIInChI=1S/C23H29N5O2/c1-3-7-19-8-6-9-20(23(19)30-2)16-25-26-22(29)18-28-14-12-27(13-15-28)17-21-10-4-5-11-24-21/h3-6,8-11,16H,1,7,12-15,17-18H2,2H3,(H,26,29)/b25-16+
InChIKeyXKPAQINKOVTTOE-PCLIKHOPSA-N
MW407.52 g/mol
LogP2.09
Rot. Bonds9

About N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide

N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide (PubChem CID 45483056) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
PubChem CID45483056
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccn3)CC2)c1OC
InChIInChI=1S/C23H29N5O2/c1-3-7-19-8-6-9-20(23(19)30-2)16-25-26-22(29)18-28-14-12-27(13-15-28)17-21-10-4-5-11-24-21/h3-6,8-11,16H,1,7,12-15,17-18H2,2H3,(H,26,29)/b25-16+
InChIKeyXKPAQINKOVTTOE-PCLIKHOPSA-N
XLogP2.09
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide (CID 45483056) is N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide is C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccn3)CC2)c1OC.
What is the InChIKey of N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide?
The InChIKey is XKPAQINKOVTTOE-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-3-7-19-8-6-9-20(23(19)30-2)16-25-26-22(29)18-28-14-12-27(13-15-28)17-21-10-4-5-11-24-21/h3-6,8-11,16H,1,7,12-15,17-18H2,2H3,(H,26,29)/b25-16+.
What are the key properties of N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide?
N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methoxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 45483056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).