1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

C21H35N3O3 — CID 24816636

IUPAC1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCC(C)=CC(=O)N1CCC(N2CCC(C(=O)NCC3CCCO3)CC2)CC1
InChIInChI=1S/C21H35N3O3/c1-16(2)14-20(25)24-11-7-18(8-12-24)23-9-5-17(6-10-23)21(26)22-15-19-4-3-13-27-19/h14,17-19H,3-13,15H2,1-2H3,(H,22,26)
InChIKeyBMRVNLVZMSXRKI-UHFFFAOYSA-N
MW377.53 g/mol
LogP1.95
Rot. Bonds5

About 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 24816636) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
PubChem CID24816636
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCC(C)=CC(=O)N1CCC(N2CCC(C(=O)NCC3CCCO3)CC2)CC1
InChIInChI=1S/C21H35N3O3/c1-16(2)14-20(25)24-11-7-18(8-12-24)23-9-5-17(6-10-23)21(26)22-15-19-4-3-13-27-19/h14,17-19H,3-13,15H2,1-2H3,(H,22,26)
InChIKeyBMRVNLVZMSXRKI-UHFFFAOYSA-N
XLogP1.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (CID 24816636) is 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is CC(C)=CC(=O)N1CCC(N2CCC(C(=O)NCC3CCCO3)CC2)CC1.
What is the InChIKey of 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is BMRVNLVZMSXRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-16(2)14-20(25)24-11-7-18(8-12-24)23-9-5-17(6-10-23)21(26)22-15-19-4-3-13-27-19/h14,17-19H,3-13,15H2,1-2H3,(H,22,26).
What are the key properties of 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 24816636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).