3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide

C21H30N4O — CID 6900612

IUPAC3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
SMILESCN1/C(=C\C=N\NC(=O)CCN2CCCCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H30N4O/c1-21(2)17-9-5-6-10-18(17)24(3)19(21)11-13-22-23-20(26)12-16-25-14-7-4-8-15-25/h5-6,9-11,13H,4,7-8,12,14-16H2,1-3H3,(H,23,26)/b19-11-,22-13+
InChIKeyFVBSRJXNVCQBMH-VLKZZZRDSA-N
MW354.50 g/mol
LogP3.28
Rot. Bonds5

About 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide

3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide (PubChem CID 6900612) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide.

Molecular Properties

Compound Name3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
PubChem CID6900612
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
SMILESCN1/C(=C\C=N\NC(=O)CCN2CCCCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H30N4O/c1-21(2)17-9-5-6-10-18(17)24(3)19(21)11-13-22-23-20(26)12-16-25-14-7-4-8-15-25/h5-6,9-11,13H,4,7-8,12,14-16H2,1-3H3,(H,23,26)/b19-11-,22-13+
InChIKeyFVBSRJXNVCQBMH-VLKZZZRDSA-N
XLogP3.28
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide?
The IUPAC name of 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide (CID 6900612) is 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide.
What is the SMILES notation for 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide?
The canonical SMILES for 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide is CN1/C(=C\C=N\NC(=O)CCN2CCCCC2)C(C)(C)c2ccccc21.
What is the InChIKey of 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide?
The InChIKey is FVBSRJXNVCQBMH-VLKZZZRDSA-N. The full InChI is InChI=1S/C21H30N4O/c1-21(2)17-9-5-6-10-18(17)24(3)19(21)11-13-22-23-20(26)12-16-25-14-7-4-8-15-25/h5-6,9-11,13H,4,7-8,12,14-16H2,1-3H3,(H,23,26)/b19-11-,22-13+.
What are the key properties of 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide?
3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide has a molecular weight of 354.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide is sourced from PubChem (CID 6900612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).