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

C21H36N6O4 — CID 10296757

IUPACmethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C21H36N6O4/c1-20(2,3)14-16(17(28)25-21(15-22)6-8-26(4)9-7-21)23-18(24-19(29)30-5)27-10-12-31-13-11-27/h16H,6-14H2,1-5H3,(H,25,28)(H,23,24,29)
InChIKeyNGBXODISXXIFHX-UHFFFAOYSA-N
MW436.56 g/mol
LogP0.94
Rot. Bonds4

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

methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10296757) has the molecular formula C21H36N6O4 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10296757
Molecular FormulaC21H36N6O4
Molecular Weight436.56 g/mol
Exact Mass436.28
IUPAC Namemethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C21H36N6O4/c1-20(2,3)14-16(17(28)25-21(15-22)6-8-26(4)9-7-21)23-18(24-19(29)30-5)27-10-12-31-13-11-27/h16H,6-14H2,1-5H3,(H,25,28)(H,23,24,29)
InChIKeyNGBXODISXXIFHX-UHFFFAOYSA-N
XLogP0.94
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 50.94
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 methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10296757) is methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is COC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1.
What is the InChIKey of methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is NGBXODISXXIFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O4/c1-20(2,3)14-16(17(28)25-21(15-22)6-8-26(4)9-7-21)23-18(24-19(29)30-5)27-10-12-31-13-11-27/h16H,6-14H2,1-5H3,(H,25,28)(H,23,24,29).
What are the key properties of methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 436.56 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10296757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).