ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C28H42N6O4 — CID 10186586

IUPACethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C28H42N6O4/c1-5-38-26(36)31-25(34-15-17-37-18-16-34)30-23(19-27(2,3)4)24(35)32-28(21-29)11-13-33(14-12-28)20-22-9-7-6-8-10-22/h6-10,23H,5,11-20H2,1-4H3,(H,32,35)(H,30,31,36)
InChIKeyVAVQUUFNYQBQEW-UHFFFAOYSA-N
MW526.68 g/mol
LogP2.90
Rot. Bonds7

About ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10186586) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10186586
Molecular FormulaC28H42N6O4
Molecular Weight526.68 g/mol
Exact Mass526.33
IUPAC Nameethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C28H42N6O4/c1-5-38-26(36)31-25(34-15-17-37-18-16-34)30-23(19-27(2,3)4)24(35)32-28(21-29)11-13-33(14-12-28)20-22-9-7-6-8-10-22/h6-10,23H,5,11-20H2,1-4H3,(H,32,35)(H,30,31,36)
InChIKeyVAVQUUFNYQBQEW-UHFFFAOYSA-N
XLogP2.90
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 52.90
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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Related Compounds

ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 142123408
ethyl N-[N-[1-[[4-cyano-1-(1-phenylethyl)piperidin-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10165793
ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-1-oxo-5-phenylpentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 59913371
ethyl N-[N-[1-[[3-cyano-1-(2-methylpropyl)piperidin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10163594
2-[[(carbamoylamino)-morpholin-4-ylmethylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide
CID 90852865
2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 20825346
N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[[methanesulfonamido(morpholin-4-yl)methylidene]amino]-4,4-dimethylpentanamide
CID 91523235
ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 22091416
N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]-4-methylpiperazine-1-carboxamide
CID 22260487
N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethyl-2-[[morpholin-4-yl-(2-morpholin-4-ylethylcarbamoylamino)methylidene]amino]pentanamide
CID 91242483
benzyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate;molecular hydrogen
CID 158138476
4-cyano-4-[[3-cyclohexyl-2-[[(ethoxycarbonylamino)-morpholin-4-ylmethylidene]amino]propanoyl]amino]piperidine-1-carboxylic acid
CID 22566353

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10186586) is ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1)N1CCOCC1.
What is the InChIKey of ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is VAVQUUFNYQBQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-5-38-26(36)31-25(34-15-17-37-18-16-34)30-23(19-27(2,3)4)24(35)32-28(21-29)11-13-33(14-12-28)20-22-9-7-6-8-10-22/h6-10,23H,5,11-20H2,1-4H3,(H,32,35)(H,30,31,36).
What are the key properties of ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
ethyl N-[N-[1-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 526.68 g/mol, XLogP of 2.90, 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-[(1-benzyl-4-cyanopiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10186586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).