ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate

C25H44N6O4 — CID 10206800

IUPACethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N(CC)CCOC
InChIInChI=1S/C25H44N6O4/c1-5-31(16-17-34-4)23(28-24(33)35-6-2)27-21(18-20-10-8-7-9-11-20)22(32)29-25(19-26)12-14-30(3)15-13-25/h20-21H,5-18H2,1-4H3,(H,29,32)(H,27,28,33)/t21-/m0/s1
InChIKeyKYRPHIOZGKDKMB-NRFANRHFSA-N
MW492.67 g/mol
LogP2.50
Rot. Bonds10

About ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate

ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate (PubChem CID 10206800) has the molecular formula C25H44N6O4 and a molecular weight of 492.67 g/mol. Its IUPAC name is ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate
PubChem CID10206800
Molecular FormulaC25H44N6O4
Molecular Weight492.67 g/mol
Exact Mass492.34
IUPAC Nameethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N(CC)CCOC
InChIInChI=1S/C25H44N6O4/c1-5-31(16-17-34-4)23(28-24(33)35-6-2)27-21(18-20-10-8-7-9-11-20)22(32)29-25(19-26)12-14-30(3)15-13-25/h20-21H,5-18H2,1-4H3,(H,29,32)(H,27,28,33)/t21-/m0/s1
InChIKeyKYRPHIOZGKDKMB-NRFANRHFSA-N
XLogP2.50
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 52.50
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'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate (CID 10206800) is ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate is CCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N(CC)CCOC.
What is the InChIKey of ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate?
The InChIKey is KYRPHIOZGKDKMB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H44N6O4/c1-5-31(16-17-34-4)23(28-24(33)35-6-2)27-21(18-20-10-8-7-9-11-20)22(32)29-25(19-26)12-14-30(3)15-13-25/h20-21H,5-18H2,1-4H3,(H,29,32)(H,27,28,33)/t21-/m0/s1.
What are the key properties of ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate?
ethyl N-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate has a molecular weight of 492.67 g/mol, XLogP of 2.50, 10 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-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethyl-N-(2-methoxyethyl)carbamimidoyl]carbamate is sourced from PubChem (CID 10206800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).