N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate

C36H41N3O4 — CID 72944264

IUPACN'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate
SMILESCC(C)C(OC(=O)C(C)(C)C)[n+]1cccc(C/N=C(\[O-])Nc2ccc(OCCc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C36H41N3O4/c1-26(2)33(43-34(40)36(3,4)5)39-22-11-12-27(25-39)24-37-35(41)38-30-17-19-31(20-18-30)42-23-21-29-15-9-10-16-32(29)28-13-7-6-8-14-28/h6-20,22,25-26,33H,21,23-24H2,1-5H3,(H-,37,38,41)
InChIKeyKPVWLMVJNPFDJH-UHFFFAOYSA-N
MW579.74 g/mol
LogP6.33
Rot. Bonds11

About N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate

N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate (PubChem CID 72944264) has the molecular formula C36H41N3O4 and a molecular weight of 579.74 g/mol. Its IUPAC name is N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate
PubChem CID72944264
Molecular FormulaC36H41N3O4
Molecular Weight579.74 g/mol
Exact Mass579.31
IUPAC NameN'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate
SMILESCC(C)C(OC(=O)C(C)(C)C)[n+]1cccc(C/N=C(\[O-])Nc2ccc(OCCc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C36H41N3O4/c1-26(2)33(43-34(40)36(3,4)5)39-22-11-12-27(25-39)24-37-35(41)38-30-17-19-31(20-18-30)42-23-21-29-15-9-10-16-32(29)28-13-7-6-8-14-28/h6-20,22,25-26,33H,21,23-24H2,1-5H3,(H-,37,38,41)
InChIKeyKPVWLMVJNPFDJH-UHFFFAOYSA-N
XLogP6.33
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
CID 123207671
methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944376
1-[[4-[2-(2-phenylphenyl)ethoxy]phenyl]methyl]-3-pyridin-4-ylurea
CID 152746535
N-[4-[2-[4-(2-cyanophenyl)phenyl]ethoxy]phenyl]-3-hydroxy-2-methylpropanamide
CID 143188435
2-phenoxy-N-[4-(2-phenylethoxy)phenyl]propanamide
CID 17066974
2-(4-phenylphenoxy)-N-[4-(3-phenylpropoxy)phenyl]propanamide
CID 17130212
tert-butyl carbamate;3-hydroxy-2-methyl-N-[4-[2-[4-(2-methylphenyl)phenyl]ethoxy]phenyl]propanamide
CID 143188326
N-[4-(2-phenylethoxy)phenyl]-2-(4-propan-2-yloxyanilino)acetamide
CID 54822610
1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123644948
2-(4-ethoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54811684
N-[4-(2-phenylethoxy)phenyl]-2-(propylamino)acetamide
CID 54818682
3-methyl-N-[4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54823706

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate?
The IUPAC name of N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate (CID 72944264) is N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate.
What is the SMILES notation for N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate?
The canonical SMILES for N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate is CC(C)C(OC(=O)C(C)(C)C)[n+]1cccc(C/N=C(\[O-])Nc2ccc(OCCc3ccccc3-c3ccccc3)cc2)c1.
What is the InChIKey of N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate?
The InChIKey is KPVWLMVJNPFDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4/c1-26(2)33(43-34(40)36(3,4)5)39-22-11-12-27(25-39)24-37-35(41)38-30-17-19-31(20-18-30)42-23-21-29-15-9-10-16-32(29)28-13-7-6-8-14-28/h6-20,22,25-26,33H,21,23-24H2,1-5H3,(H-,37,38,41).
What are the key properties of N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate?
N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate has a molecular weight of 579.74 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl]pyridin-1-ium-3-yl]methyl]-N-[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamimidate is sourced from PubChem (CID 72944264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).