N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate

C32H32N4O5 — CID 72943708

IUPACN'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate
SMILESO=C(OC[n+]1cccc(C/N=C(\[O-])Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1)N1CCOCC1
InChIInChI=1S/C32H32N4O5/c37-31(33-21-26-7-6-16-35(22-26)24-41-32(38)36-17-19-39-20-18-36)34-28-14-12-25(13-15-28)23-40-30-11-5-4-10-29(30)27-8-2-1-3-9-27/h1-16,22H,17-21,23-24H2,(H-,33,34,37)
InChIKeyXYSJRTLUMKALQP-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.97
Rot. Bonds9

About N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate

N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate (PubChem CID 72943708) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate.

Molecular Properties

Compound NameN'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate
PubChem CID72943708
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC NameN'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate
SMILESO=C(OC[n+]1cccc(C/N=C(\[O-])Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1)N1CCOCC1
InChIInChI=1S/C32H32N4O5/c37-31(33-21-26-7-6-16-35(22-26)24-41-32(38)36-17-19-39-20-18-36)34-28-14-12-25(13-15-28)23-40-30-11-5-4-10-29(30)27-8-2-1-3-9-27/h1-16,22H,17-21,23-24H2,(H-,33,34,37)
InChIKeyXYSJRTLUMKALQP-UHFFFAOYSA-N
XLogP3.97
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate
CID 123774966
methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944040
1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 72943460
(2-morpholin-4-yl-2-oxoethyl) 2-phenylmethoxybenzoate
CID 2365991
molecular hydrogen;N-(4-phenylmethoxyphenyl)morpholine-4-carboxamide
CID 143052664
N'-[(2-phenylmethoxyphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111073092
1-morpholin-4-yl-2-(2-phenylmethoxyanilino)ethanone
CID 54828242
N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylmethoxybenzamide
CID 175178131
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-phenylbenzoate
CID 55530061
N'-benzyl-N-(4-nitrophenyl)morpholine-4-carboximidamide
CID 132838246
benzyl 4-[(4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365789

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate?
The IUPAC name of N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate (CID 72943708) is N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate.
What is the SMILES notation for N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate?
The canonical SMILES for N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate is O=C(OC[n+]1cccc(C/N=C(\[O-])Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1)N1CCOCC1.
What is the InChIKey of N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate?
The InChIKey is XYSJRTLUMKALQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c37-31(33-21-26-7-6-16-35(22-26)24-41-32(38)36-17-19-39-20-18-36)34-28-14-12-25(13-15-28)23-40-30-11-5-4-10-29(30)27-8-2-1-3-9-27/h1-16,22H,17-21,23-24H2,(H-,33,34,37).
What are the key properties of N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate?
N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate has a molecular weight of 552.63 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(morpholine-4-carbonyloxymethyl)pyridin-1-ium-3-yl]methyl]-N-[4-[(2-phenylphenoxy)methyl]phenyl]carbamimidate is sourced from PubChem (CID 72943708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).