N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide

C23H40N4O3 — CID 59654227

IUPACN-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide
SMILESC#CC1(NC(=O)C(CCC(C)(C)C)NC(=O)N2CCOCC2)CCN(CCC)CC1
InChIInChI=1S/C23H40N4O3/c1-6-12-26-13-10-23(7-2,11-14-26)25-20(28)19(8-9-22(3,4)5)24-21(29)27-15-17-30-18-16-27/h2,19H,6,8-18H2,1,3-5H3,(H,24,29)(H,25,28)
InChIKeyXGGPCBBOWKJDLP-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.22
Rot. Bonds7

About N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide

N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide (PubChem CID 59654227) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide
PubChem CID59654227
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC NameN-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide
SMILESC#CC1(NC(=O)C(CCC(C)(C)C)NC(=O)N2CCOCC2)CCN(CCC)CC1
InChIInChI=1S/C23H40N4O3/c1-6-12-26-13-10-23(7-2,11-14-26)25-20(28)19(8-9-22(3,4)5)24-21(29)27-15-17-30-18-16-27/h2,19H,6,8-18H2,1,3-5H3,(H,24,29)(H,25,28)
InChIKeyXGGPCBBOWKJDLP-UHFFFAOYSA-N
XLogP2.22
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide (CID 59654227) is N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide is C#CC1(NC(=O)C(CCC(C)(C)C)NC(=O)N2CCOCC2)CCN(CCC)CC1.
What is the InChIKey of N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide?
The InChIKey is XGGPCBBOWKJDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-6-12-26-13-10-23(7-2,11-14-26)25-20(28)19(8-9-22(3,4)5)24-21(29)27-15-17-30-18-16-27/h2,19H,6,8-18H2,1,3-5H3,(H,24,29)(H,25,28).
What are the key properties of N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide?
N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-ethynyl-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 59654227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).