(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate

C31H27BrN2O5 — CID 152771225

IUPAC(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc(OCc2ccc(CBr)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C31H27BrN2O5/c1-37-26-14-11-23(12-15-26)20-39-31(36)34-30(33)25-13-16-28(38-19-22-9-7-21(18-32)8-10-22)27(17-25)29(35)24-5-3-2-4-6-24/h2-17H,18-20H2,1H3,(H2,33,34,36)
InChIKeyAYTRIVBZHLWPIY-UHFFFAOYSA-N
MW587.47 g/mol
LogP6.65
Rot. Bonds10

About (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate

(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate (PubChem CID 152771225) has the molecular formula C31H27BrN2O5 and a molecular weight of 587.47 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate
PubChem CID152771225
Molecular FormulaC31H27BrN2O5
Molecular Weight587.47 g/mol
Exact Mass586.11
IUPAC Name(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc(OCc2ccc(CBr)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C31H27BrN2O5/c1-37-26-14-11-23(12-15-26)20-39-31(36)34-30(33)25-13-16-28(38-19-22-9-7-21(18-32)8-10-22)27(17-25)29(35)24-5-3-2-4-6-24/h2-17H,18-20H2,1H3,(H2,33,34,36)
InChIKeyAYTRIVBZHLWPIY-UHFFFAOYSA-N
XLogP6.65
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.47
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate
CID 173416681
2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
CID 139662112
(4-methoxyphenyl)methyl N-[3-[[4-(aminomethyl)phenyl]methoxy]-4-methoxybenzoyl]carbamate
CID 57151569
(4-methoxyphenyl)methyl N-[4-[[4-(aminomethyl)phenyl]methoxy]-3-methoxybenzoyl]carbamate
CID 57050965
ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate
CID 177447519
4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
CID 10325338
benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
(4-methoxyphenyl)methyl N-[4-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]methoxy]benzenecarboximidoyl]carbamate
CID 152770099
2-[(4-methoxyphenyl)methoxy]benzenecarboximidamide;hydrochloride
CID 82253513
[2-(methoxymethoxy)-5-[phenylmethoxy-di(propan-2-yl)silyl]phenyl]-(4-methoxyphenyl)methanone
CID 10767460
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate (CID 152771225) is (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc(OCc2ccc(CBr)cc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate?
The InChIKey is AYTRIVBZHLWPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrN2O5/c1-37-26-14-11-23(12-15-26)20-39-31(36)34-30(33)25-13-16-28(38-19-22-9-7-21(18-32)8-10-22)27(17-25)29(35)24-5-3-2-4-6-24/h2-17H,18-20H2,1H3,(H2,33,34,36).
What are the key properties of (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate?
(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate has a molecular weight of 587.47 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 152771225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).