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

C25H42N6O4 — CID 10163470

IUPACpropyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C25H42N6O4/c1-3-15-35-24(33)28-23(31-13-16-34-17-14-31)27-21(18-20-7-5-4-6-8-20)22(32)29-25(19-26)9-11-30(2)12-10-25/h20-21H,3-18H2,1-2H3,(H,29,32)(H,27,28,33)
InChIKeyIHNHCTDCYOYYBZ-UHFFFAOYSA-N
MW490.65 g/mol
LogP2.25
Rot. Bonds7

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

propyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10163470) has the molecular formula C25H42N6O4 and a molecular weight of 490.65 g/mol. Its IUPAC name is propyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Namepropyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10163470
Molecular FormulaC25H42N6O4
Molecular Weight490.65 g/mol
Exact Mass490.33
IUPAC Namepropyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1
InChIInChI=1S/C25H42N6O4/c1-3-15-35-24(33)28-23(31-13-16-34-17-14-31)27-21(18-20-7-5-4-6-8-20)22(32)29-25(19-26)9-11-30(2)12-10-25/h20-21H,3-18H2,1-2H3,(H,29,32)(H,27,28,33)
InChIKeyIHNHCTDCYOYYBZ-UHFFFAOYSA-N
XLogP2.25
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.25
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 propyl 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 propyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10163470) is propyl 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 propyl 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 propyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CCOCC1.
What is the InChIKey of propyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is IHNHCTDCYOYYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O4/c1-3-15-35-24(33)28-23(31-13-16-34-17-14-31)27-21(18-20-7-5-4-6-8-20)22(32)29-25(19-26)9-11-30(2)12-10-25/h20-21H,3-18H2,1-2H3,(H,29,32)(H,27,28,33).
What are the key properties of propyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
propyl 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 490.65 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 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 10163470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).