N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide

C21H32N4O3 — CID 139915609

IUPACN-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C21H32N4O3/c1-17(2)24-20(27)15-19(26)22-9-4-7-13-28-21-14-18(8-10-23-21)16-25-11-5-3-6-12-25/h4,7-8,10,14,17H,3,5-6,9,11-13,15-16H2,1-2H3,(H,22,26)(H,24,27)/b7-4-
InChIKeySMQIHUGGAANJIS-DAXSKMNVSA-N
MW388.51 g/mol
LogP2.03
Rot. Bonds10

About N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide

N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide (PubChem CID 139915609) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
PubChem CID139915609
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC NameN-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C21H32N4O3/c1-17(2)24-20(27)15-19(26)22-9-4-7-13-28-21-14-18(8-10-23-21)16-25-11-5-3-6-12-25/h4,7-8,10,14,17H,3,5-6,9,11-13,15-16H2,1-2H3,(H,22,26)(H,24,27)/b7-4-
InChIKeySMQIHUGGAANJIS-DAXSKMNVSA-N
XLogP2.03
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide?
The IUPAC name of N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide (CID 139915609) is N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide.
What is the SMILES notation for N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide?
The canonical SMILES for N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide is CC(C)NC(=O)CC(=O)NC/C=C\COc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide?
The InChIKey is SMQIHUGGAANJIS-DAXSKMNVSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-17(2)24-20(27)15-19(26)22-9-4-7-13-28-21-14-18(8-10-23-21)16-25-11-5-3-6-12-25/h4,7-8,10,14,17H,3,5-6,9,11-13,15-16H2,1-2H3,(H,22,26)(H,24,27)/b7-4-.
What are the key properties of N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide?
N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide has a molecular weight of 388.51 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide is sourced from PubChem (CID 139915609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).