methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate

C16H14ClIN2O3 — CID 55846445

IUPACmethyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2ccc(Cl)cc2I)cc1
InChIInChI=1S/C16H14ClIN2O3/c1-23-16(22)20-12-5-2-10(3-6-12)9-19-15(21)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyFPTBKFPXPFFVFB-UHFFFAOYSA-N
MW444.66 g/mol
LogP4.05
Rot. Bonds4

About methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate

methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate (PubChem CID 55846445) has the molecular formula C16H14ClIN2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate
PubChem CID55846445
Molecular FormulaC16H14ClIN2O3
Molecular Weight444.66 g/mol
Exact Mass443.97
IUPAC Namemethyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2ccc(Cl)cc2I)cc1
InChIInChI=1S/C16H14ClIN2O3/c1-23-16(22)20-12-5-2-10(3-6-12)9-19-15(21)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyFPTBKFPXPFFVFB-UHFFFAOYSA-N
XLogP4.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[[(2,5-dichlorobenzoyl)amino]methyl]phenyl]carbamate
CID 47057995
methyl N-[4-[[(5-chloro-2-hydroxybenzoyl)amino]methyl]phenyl]carbamate
CID 47058003
methyl N-[4-[[(2-fluoro-4-methoxybenzoyl)amino]methyl]phenyl]carbamate
CID 87019008
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
4-chloro-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 47449992
methyl N-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenyl]carbamate
CID 47057996
5-chloro-N-[[4-(ethoxymethyl)phenyl]methyl]-2-iodobenzamide
CID 46482881
N-[3-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 46453642
N-butyl-4-chloro-2-iodobenzamide
CID 172647444
methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106
methyl N-(4-chloro-2-iodophenyl)carbamate
CID 103767047
4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid
CID 103790087

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate (CID 55846445) is methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)c2ccc(Cl)cc2I)cc1.
What is the InChIKey of methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate?
The InChIKey is FPTBKFPXPFFVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2O3/c1-23-16(22)20-12-5-2-10(3-6-12)9-19-15(21)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate has a molecular weight of 444.66 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 55846445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).