1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile

C24H37N5O3 — CID 143045468

IUPAC1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)cc2)CC1.COCCN1CCC(CCC=O)(C(N)=O)CC1
InChIInChI=1S/C12H15N3.C12H22N2O3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12;1-17-10-8-14-6-4-12(5-7-14,11(13)16)3-2-9-15/h2-5H,6-9H2,1H3;9H,2-8,10H2,1H3,(H2,13,16)
InChIKeyBMXSGCGUXDTORS-UHFFFAOYSA-N
MW443.59 g/mol
LogP1.49
Rot. Bonds8

About 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile

1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 143045468) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID143045468
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)cc2)CC1.COCCN1CCC(CCC=O)(C(N)=O)CC1
InChIInChI=1S/C12H15N3.C12H22N2O3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12;1-17-10-8-14-6-4-12(5-7-14,11(13)16)3-2-9-15/h2-5H,6-9H2,1H3;9H,2-8,10H2,1H3,(H2,13,16)
InChIKeyBMXSGCGUXDTORS-UHFFFAOYSA-N
XLogP1.49
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile (CID 143045468) is 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2ccc(C#N)cc2)CC1.COCCN1CCC(CCC=O)(C(N)=O)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is BMXSGCGUXDTORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.C12H22N2O3/c1-14-6-8-15(9-7-14)12-4-2-11(10-13)3-5-12;1-17-10-8-14-6-4-12(5-7-14,11(13)16)3-2-9-15/h2-5H,6-9H2,1H3;9H,2-8,10H2,1H3,(H2,13,16).
What are the key properties of 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile?
1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 443.59 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-(3-oxopropyl)piperidine-4-carboxamide;4-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 143045468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).