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

C25H42N6O5 — CID 10118168

IUPAC2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCOCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C25H42N6O5/c1-30-10-8-25(19-26,9-11-30)29-22(32)21(18-20-6-4-3-5-7-20)27-23(31-12-14-35-15-13-31)28-24(33)36-17-16-34-2/h20-21H,3-18H2,1-2H3,(H,29,32)(H,27,28,33)
InChIKeyLJQBXYJOUSGFNQ-UHFFFAOYSA-N
MW506.65 g/mol
LogP1.49
Rot. Bonds8

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

2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10118168) has the molecular formula C25H42N6O5 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10118168
Molecular FormulaC25H42N6O5
Molecular Weight506.65 g/mol
Exact Mass506.32
IUPAC Name2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCOCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C25H42N6O5/c1-30-10-8-25(19-26,9-11-30)29-22(32)21(18-20-6-4-3-5-7-20)27-23(31-12-14-35-15-13-31)28-24(33)36-17-16-34-2/h20-21H,3-18H2,1-2H3,(H,29,32)(H,27,28,33)
InChIKeyLJQBXYJOUSGFNQ-UHFFFAOYSA-N
XLogP1.49
TPSA128.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10118168) is 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is COCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1.
What is the InChIKey of 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is LJQBXYJOUSGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O5/c1-30-10-8-25(19-26,9-11-30)29-22(32)21(18-20-6-4-3-5-7-20)27-23(31-12-14-35-15-13-31)28-24(33)36-17-16-34-2/h20-21H,3-18H2,1-2H3,(H,29,32)(H,27,28,33).
What are the key properties of 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 506.65 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10118168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).