2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C25H44N6O5 — CID 10118275

IUPAC2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)OCCOC)N2CCOCC2)CC1
InChIInChI=1S/C25H44N6O5/c1-6-9-30-10-7-25(19-26,8-11-30)29-21(32)20(18-24(2,3)4)27-22(31-12-14-35-15-13-31)28-23(33)36-17-16-34-5/h20H,6-18H2,1-5H3,(H,29,32)(H,27,28,33)
InChIKeyDNLPSABETBFDMW-UHFFFAOYSA-N
MW508.66 g/mol
LogP1.74
Rot. Bonds9

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

2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10118275) has the molecular formula C25H44N6O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10118275
Molecular FormulaC25H44N6O5
Molecular Weight508.66 g/mol
Exact Mass508.34
IUPAC Name2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)OCCOC)N2CCOCC2)CC1
InChIInChI=1S/C25H44N6O5/c1-6-9-30-10-7-25(19-26,8-11-30)29-21(32)20(18-24(2,3)4)27-22(31-12-14-35-15-13-31)28-23(33)36-17-16-34-5/h20H,6-18H2,1-5H3,(H,29,32)(H,27,28,33)
InChIKeyDNLPSABETBFDMW-UHFFFAOYSA-N
XLogP1.74
TPSA128.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10118275) is 2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCN1CCC(C#N)(NC(=O)C(CC(C)(C)C)/N=C(\NC(=O)OCCOC)N2CCOCC2)CC1.
What is the InChIKey of 2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is DNLPSABETBFDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O5/c1-6-9-30-10-7-25(19-26,8-11-30)29-21(32)20(18-24(2,3)4)27-22(31-12-14-35-15-13-31)28-23(33)36-17-16-34-5/h20H,6-18H2,1-5H3,(H,29,32)(H,27,28,33).
What are the key properties of 2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
2-methoxyethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 508.66 g/mol, XLogP of 1.74, 9 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-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10118275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).