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

IUPACethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCC1(CCC)CCC(CC(/N=C(\NC(=O)OCC)N2CCOCC2)C(=O)N(CCCC#N)C2CCNCC2)CC1
InChIInChI=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)
InChIKeyCBVOJBBAKFGRJU-UHFFFAOYSA-N
MW588.84 g/mol
LogP4.84
Rot. Bonds13

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 Nameethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID91148456
Molecular FormulaC32H56N6O4
Molecular Weight588.84 g/mol
Exact Mass588.44
IUPAC Nameethyl N-[N-[1-[3-cyanopropyl(piperidin-4-yl)amino]-3-(4,4-dipropylcyclohexyl)-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCC1(CCC)CCC(CC(/N=C(\NC(=O)OCC)N2CCOCC2)C(=O)N(CCCC#N)C2CCNCC2)CC1
InChIInChI=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)
InChIKeyCBVOJBBAKFGRJU-UHFFFAOYSA-N
XLogP4.84
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.84
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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).