N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide

C22H35N3O5 — CID 59290478

IUPACN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(/C(N)=N/O)c1)C1CCCCC1)OC
InChIInChI=1S/C22H35N3O5/c1-28-21(29-2)16-25(19-9-4-3-5-10-19)20(26)12-14-30-13-11-17-7-6-8-18(15-17)22(23)24-27/h6-8,15,19,21,27H,3-5,9-14,16H2,1-2H3,(H2,23,24)
InChIKeyLPXCPADGLVUSQK-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.51
Rot. Bonds12

About N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide

N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide (PubChem CID 59290478) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide
PubChem CID59290478
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC NameN-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C(=O)CCOCCc1cccc(/C(N)=N/O)c1)C1CCCCC1)OC
InChIInChI=1S/C22H35N3O5/c1-28-21(29-2)16-25(19-9-4-3-5-10-19)20(26)12-14-30-13-11-17-7-6-8-18(15-17)22(23)24-27/h6-8,15,19,21,27H,3-5,9-14,16H2,1-2H3,(H2,23,24)
InChIKeyLPXCPADGLVUSQK-UHFFFAOYSA-N
XLogP2.51
TPSA106.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

N-Cyclohexyl-N-(2,2-dimethoxyethyl)-3-(3-(N-hydroxycarbamimidoyl)phenethoxy)propanamide
CID 72247746
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-propan-2-yl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
CID 89121014
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]ethoxy]propanamide
CID 89121016
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(1-ethyl-4,5-dihydrotriazol-4-yl)phenyl]ethoxy]propanamide
CID 90974092
N-(2,2-dimethoxyethyl)-3-[2-[3-(ethylaminomethyl)phenyl]ethoxy]-N-methylpropanamide
CID 134394771
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-(propylaminomethyl)phenyl]ethoxy]propanamide
CID 134394785
N-(2,2-dimethoxyethyl)-3-[2-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]ethoxy]-N-pentan-3-ylpropanamide;2,3-dimethylbut-1-ene;ethane
CID 142313494
3-[2-[3-[(Z)-1-amino-2-[amino(prop-2-enyl)amino]ethenyl]phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
CID 143914480
N-heptan-2-yl-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]-N-(2-hydroxy-2-methoxyethyl)propanamide
CID 143914494
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-(prop-2-enylamino)carbamimidoyl]phenyl]ethoxy]propanamide
CID 143914531
3-[2-[3-(N-amino-N'-methylcarbamimidoyl)phenyl]ethoxy]-N-cyclohexyl-N-(2,2-dimethoxyethyl)propanamide
CID 143914548
3-[2-(3-carbamimidoylphenyl)ethoxy]-N-cyclohexyl-N-(2-methoxyethyl)propanamide;methoxymethane
CID 143914574

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide (CID 59290478) is N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide is COC(CN(C(=O)CCOCCc1cccc(/C(N)=N/O)c1)C1CCCCC1)OC.
What is the InChIKey of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide?
The InChIKey is LPXCPADGLVUSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-28-21(29-2)16-25(19-9-4-3-5-10-19)20(26)12-14-30-13-11-17-7-6-8-18(15-17)22(23)24-27/h6-8,15,19,21,27H,3-5,9-14,16H2,1-2H3,(H2,23,24).
What are the key properties of N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide?
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide has a molecular weight of 421.54 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 59290478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).