ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C26H44N6O4 — CID 22091416

IUPACethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)OCC)N2CCOCC2)CC1
InChIInChI=1S/C26H44N6O4/c1-3-12-31-13-10-26(20-27,11-14-31)30-23(33)22(19-21-8-6-5-7-9-21)28-24(29-25(34)36-4-2)32-15-17-35-18-16-32/h21-22H,3-19H2,1-2H3,(H,30,33)(H,28,29,34)
InChIKeySGXQVKCSGUDWHG-UHFFFAOYSA-N
MW504.68 g/mol
LogP2.64
Rot. Bonds8

About ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 22091416) has the molecular formula C26H44N6O4 and a molecular weight of 504.68 g/mol. Its IUPAC name is ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID22091416
Molecular FormulaC26H44N6O4
Molecular Weight504.68 g/mol
Exact Mass504.34
IUPAC Nameethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)OCC)N2CCOCC2)CC1
InChIInChI=1S/C26H44N6O4/c1-3-12-31-13-10-26(20-27,11-14-31)30-23(33)22(19-21-8-6-5-7-9-21)28-24(29-25(34)36-4-2)32-15-17-35-18-16-32/h21-22H,3-19H2,1-2H3,(H,30,33)(H,28,29,34)
InChIKeySGXQVKCSGUDWHG-UHFFFAOYSA-N
XLogP2.64
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 22091416) is ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCN1CCC(C#N)(NC(=O)C(CC2CCCCC2)/N=C(\NC(=O)OCC)N2CCOCC2)CC1.
What is the InChIKey of ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is SGXQVKCSGUDWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O4/c1-3-12-31-13-10-26(20-27,11-14-31)30-23(33)22(19-21-8-6-5-7-9-21)28-24(29-25(34)36-4-2)32-15-17-35-18-16-32/h21-22H,3-19H2,1-2H3,(H,30,33)(H,28,29,34).
What are the key properties of ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 504.68 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 22091416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).