ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C24H42N6O4 — CID 10116597

IUPACethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CCC(C)C)/N=C(\NC(=O)OCC)N2CCOCC2)CC1
InChIInChI=1S/C24H42N6O4/c1-5-11-29-12-9-24(18-25,10-13-29)28-21(31)20(8-7-19(3)4)26-22(27-23(32)34-6-2)30-14-16-33-17-15-30/h19-20H,5-17H2,1-4H3,(H,28,31)(H,26,27,32)/t20-/m0/s1
InChIKeyKEKYJNHTWVBSAK-FQEVSTJZSA-N
MW478.64 g/mol
LogP2.11
Rot. Bonds9

About ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 10116597) has the molecular formula C24H42N6O4 and a molecular weight of 478.64 g/mol. Its IUPAC name is ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID10116597
Molecular FormulaC24H42N6O4
Molecular Weight478.64 g/mol
Exact Mass478.33
IUPAC Nameethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCCN1CCC(C#N)(NC(=O)[C@H](CCC(C)C)/N=C(\NC(=O)OCC)N2CCOCC2)CC1
InChIInChI=1S/C24H42N6O4/c1-5-11-29-12-9-24(18-25,10-13-29)28-21(31)20(8-7-19(3)4)26-22(27-23(32)34-6-2)30-14-16-33-17-15-30/h19-20H,5-17H2,1-4H3,(H,28,31)(H,26,27,32)/t20-/m0/s1
InChIKeyKEKYJNHTWVBSAK-FQEVSTJZSA-N
XLogP2.11
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.11
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

3,3,3-trifluoropropyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10187325
3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10230741
molecular hydrogen;3,3,3-trifluoropropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 157883965
[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamic acid;1,1,1-trifluoro-3-(3,3,3-trifluoropropoxy)propane
CID 157428510
ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 9847848
methyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10115651
methyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10115776
ethyl N-[N-[1-[(3-cyano-1-ethylpyrrolidin-3-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10116468
ethyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate
CID 10117240
ethyl N-[N-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-(3-oxopiperazin-1-yl)carbonimidoyl]carbamate
CID 10117241
ethyl N-[N'-[1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate
CID 10117393
2-methylpropyl N-[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
CID 10118069

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 10116597) is ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCCN1CCC(C#N)(NC(=O)[C@H](CCC(C)C)/N=C(\NC(=O)OCC)N2CCOCC2)CC1.
What is the InChIKey of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is KEKYJNHTWVBSAK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H42N6O4/c1-5-11-29-12-9-24(18-25,10-13-29)28-21(31)20(8-7-19(3)4)26-22(27-23(32)34-6-2)30-14-16-33-17-15-30/h19-20H,5-17H2,1-4H3,(H,28,31)(H,26,27,32)/t20-/m0/s1.
What are the key properties of ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 478.64 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-5-methyl-1-oxohexan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 10116597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).