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

C22H37N3O3 — CID 45179401

IUPAC1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCC(C)/C=C/C(=O)N1CCC(N2CCC(C(=O)NCC3CCCO3)CC2)CC1
InChIInChI=1S/C22H37N3O3/c1-17(2)5-6-21(26)25-13-9-19(10-14-25)24-11-7-18(8-12-24)22(27)23-16-20-4-3-15-28-20/h5-6,17-20H,3-4,7-16H2,1-2H3,(H,23,27)/b6-5+
InChIKeyYLRMDJOKVUYNRQ-AATRIKPKSA-N
MW391.56 g/mol
LogP2.20
Rot. Bonds6

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

1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 45179401) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
PubChem CID45179401
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
SMILESCC(C)/C=C/C(=O)N1CCC(N2CCC(C(=O)NCC3CCCO3)CC2)CC1
InChIInChI=1S/C22H37N3O3/c1-17(2)5-6-21(26)25-13-9-19(10-14-25)24-11-7-18(8-12-24)22(27)23-16-20-4-3-15-28-20/h5-6,17-20H,3-4,7-16H2,1-2H3,(H,23,27)/b6-5+
InChIKeyYLRMDJOKVUYNRQ-AATRIKPKSA-N
XLogP2.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.20
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-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide (CID 45179401) is 1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is CC(C)/C=C/C(=O)N1CCC(N2CCC(C(=O)NCC3CCCO3)CC2)CC1.
What is the InChIKey of 1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is YLRMDJOKVUYNRQ-AATRIKPKSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-17(2)5-6-21(26)25-13-9-19(10-14-25)24-11-7-18(8-12-24)22(27)23-16-20-4-3-15-28-20/h5-6,17-20H,3-4,7-16H2,1-2H3,(H,23,27)/b6-5+.
What are the key properties of 1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide?
1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 391.56 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 45179401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).