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

C24H40N6O4 — CID 10116468

IUPACethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(CC)C1)N1CCOCC1
InChIInChI=1S/C24H40N6O4/c1-3-29-11-10-24(17-25,18-29)28-21(31)20(16-19-8-6-5-7-9-19)26-22(27-23(32)34-4-2)30-12-14-33-15-13-30/h19-20H,3-16,18H2,1-2H3,(H,28,31)(H,26,27,32)
InChIKeyMYUDXAXYHFUKII-UHFFFAOYSA-N
MW476.62 g/mol
LogP1.86
Rot. Bonds7

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

ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10116468) has the molecular formula C24H40N6O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10116468
Molecular FormulaC24H40N6O4
Molecular Weight476.62 g/mol
Exact Mass476.31
IUPAC Nameethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(CC)C1)N1CCOCC1
InChIInChI=1S/C24H40N6O4/c1-3-29-11-10-24(17-25,18-29)28-21(31)20(16-19-8-6-5-7-9-19)26-22(27-23(32)34-4-2)30-12-14-33-15-13-30/h19-20H,3-16,18H2,1-2H3,(H,28,31)(H,26,27,32)
InChIKeyMYUDXAXYHFUKII-UHFFFAOYSA-N
XLogP1.86
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 51.86
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 ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10116468) is ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC1CCCCC1)C(=O)NC1(C#N)CCN(CC)C1)N1CCOCC1.
What is the InChIKey of ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is MYUDXAXYHFUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O4/c1-3-29-11-10-24(17-25,18-29)28-21(31)20(16-19-8-6-5-7-9-19)26-22(27-23(32)34-4-2)30-12-14-33-15-13-30/h19-20H,3-16,18H2,1-2H3,(H,28,31)(H,26,27,32).
What are the key properties of ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 476.62 g/mol, XLogP of 1.86, 7 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-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10116468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).