ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C25H44N6O4 — CID 10163595

IUPACethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)C(CCC(C)(C)C)/N=C(\NC(=O)OCC)N2CCOCC2)CC1
InChIInChI=1S/C25H44N6O4/c1-6-12-30-13-10-25(19-26,11-14-30)29-21(32)20(8-9-24(3,4)5)27-22(28-23(33)35-7-2)31-15-17-34-18-16-31/h20H,6-18H2,1-5H3,(H,29,32)(H,27,28,33)
InChIKeyJXLUHBOJJFDKRW-UHFFFAOYSA-N
MW492.67 g/mol
LogP2.50
Rot. Bonds8

About ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10163595) has the molecular formula C25H44N6O4 and a molecular weight of 492.67 g/mol. Its IUPAC name is ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10163595
Molecular FormulaC25H44N6O4
Molecular Weight492.67 g/mol
Exact Mass492.34
IUPAC Nameethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)C(CCC(C)(C)C)/N=C(\NC(=O)OCC)N2CCOCC2)CC1
InChIInChI=1S/C25H44N6O4/c1-6-12-30-13-10-25(19-26,11-14-30)29-21(32)20(8-9-24(3,4)5)27-22(28-23(33)35-7-2)31-15-17-34-18-16-31/h20H,6-18H2,1-5H3,(H,29,32)(H,27,28,33)
InChIKeyJXLUHBOJJFDKRW-UHFFFAOYSA-N
XLogP2.50
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 52.50
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]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10163595) is ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCN1CCC(C#N)(NC(=O)C(CCC(C)(C)C)/N=C(\NC(=O)OCC)N2CCOCC2)CC1.
What is the InChIKey of ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is JXLUHBOJJFDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O4/c1-6-12-30-13-10-25(19-26,11-14-30)29-21(32)20(8-9-24(3,4)5)27-22(28-23(33)35-7-2)31-15-17-34-18-16-31/h20H,6-18H2,1-5H3,(H,29,32)(H,27,28,33).
What are the key properties of ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 492.67 g/mol, XLogP of 2.50, 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]-5,5-dimethyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10163595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).