ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C32H56N6O4 — CID 91148456

About ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 91148456) has the molecular formula C32H56N6O4 and a molecular weight of 588.84 g/mol. Its IUPAC name is ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 91148456
• Molecular Formula: C32H56N6O4
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.44
• IUPAC Name: ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CCCC1(CCC)CCC(CC(/N=C(\NC(=O)OCC)N2CCOCC2)C(=O)N(CCCC#N)C2CCNCC2)CC1
• InChI: InChI=1S/C32H56N6O4/c1-4-13-32(14-5-2)15-9-26(10-16-32)25-28(29(39)38(20-8-7-17-33)27-11-18-34-19-12-27)35-30(36-31(40)42-6-3)37-21-23-41-24-22-37/h26-28,34H,4-16,18-25H2,1-3H3,(H,35,36,40)
• InChIKey: CBVOJBBAKFGRJU-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 119.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 91148456) is ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

What is the SMILES notation for ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCC1(CCC)CCC(CC(/N=C(\NC(=O)OCC)N2CCOCC2)C(=O)N(CCCC#N)C2CCNCC2)CC1.

What is the InChIKey of ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is CBVOJBBAKFGRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N6O4/c1-4-13-32(14-5-2)15-9-26(10-16-32)25-28(29(39)38(20-8-7-17-33)27-11-18-34-19-12-27)35-30(36-31(40)42-6-3)37-21-23-41-24-22-37/h26-28,34H,4-16,18-25H2,1-3H3,(H,35,36,40).

What are the key properties of ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 588.84 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 91148456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).