N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide

C21H39FN6O3 — CID 140674653

IUPACN-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
SMILESCCOCCC/N=C(\NC(=O)C1CNOC1C)NC1CC(C2CCC(C)C(F)C2)NN1
InChIInChI=1S/C21H39FN6O3/c1-4-30-9-5-8-23-21(26-20(29)16-12-24-31-14(16)3)25-19-11-18(27-28-19)15-7-6-13(2)17(22)10-15/h13-19,24,27-28H,4-12H2,1-3H3,(H2,23,25,26,29)
InChIKeyPDEYRHSXTLZQAN-UHFFFAOYSA-N
MW442.58 g/mol
LogP0.98
Rot. Bonds8

About N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide

N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide (PubChem CID 140674653) has the molecular formula C21H39FN6O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
PubChem CID140674653
Molecular FormulaC21H39FN6O3
Molecular Weight442.58 g/mol
Exact Mass442.31
IUPAC NameN-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
SMILESCCOCCC/N=C(\NC(=O)C1CNOC1C)NC1CC(C2CCC(C)C(F)C2)NN1
InChIInChI=1S/C21H39FN6O3/c1-4-30-9-5-8-23-21(26-20(29)16-12-24-31-14(16)3)25-19-11-18(27-28-19)15-7-6-13(2)17(22)10-15/h13-19,24,27-28H,4-12H2,1-3H3,(H2,23,25,26,29)
InChIKeyPDEYRHSXTLZQAN-UHFFFAOYSA-N
XLogP0.98
TPSA108.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide
CID 140623302
N-[(Z)-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674737
N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674659
N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide
CID 140623202
4-chloro-N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623130
N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623339
N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
CID 140674765
4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140675357
1-amino-3-(3,4-dimethylcyclohexyl)-2-(3-ethoxypropyl)guanidine
CID 104886733
N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623279
4-chloro-N-[(Z)-N-[(2S)-1-ethoxypropan-2-yl]-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140623270

Frequently Asked Questions

What is the IUPAC name of N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The IUPAC name of N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide (CID 140674653) is N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide.
What is the SMILES notation for N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The canonical SMILES for N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide is CCOCCC/N=C(\NC(=O)C1CNOC1C)NC1CC(C2CCC(C)C(F)C2)NN1.
What is the InChIKey of N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
The InChIKey is PDEYRHSXTLZQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FN6O3/c1-4-30-9-5-8-23-21(26-20(29)16-12-24-31-14(16)3)25-19-11-18(27-28-19)15-7-6-13(2)17(22)10-15/h13-19,24,27-28H,4-12H2,1-3H3,(H2,23,25,26,29).
What are the key properties of N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide?
N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide has a molecular weight of 442.58 g/mol, XLogP of 0.98, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide is sourced from PubChem (CID 140674653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).