[4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate

C17H14Cl2N2O2 — CID 143677108

IUPAC[4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate
SMILESCC(Cc1ccc(OC#N)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2N2O2/c1-11(9-12-5-7-13(8-6-12)23-10-20)21-17(22)16-14(18)3-2-4-15(16)19/h2-8,11H,9H2,1H3,(H,21,22)
InChIKeyNLFFDKRLWLVZOW-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.21
Rot. Bonds5

About [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate

[4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate (PubChem CID 143677108) has the molecular formula C17H14Cl2N2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate
PubChem CID143677108
Molecular FormulaC17H14Cl2N2O2
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name[4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate
SMILESCC(Cc1ccc(OC#N)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl2N2O2/c1-11(9-12-5-7-13(8-6-12)23-10-20)21-17(22)16-14(18)3-2-4-15(16)19/h2-8,11H,9H2,1H3,(H,21,22)
InChIKeyNLFFDKRLWLVZOW-UHFFFAOYSA-N
XLogP4.21
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate
CID 134170556
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
[4-(2-trichlorosilylpropyl)phenyl] cyanate
CID 22003189
propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-phenylpropanoate
CID 66646632
ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
2,6-dichloro-N-(1-cyano-2-ethylperoxyethyl)benzamide
CID 156702297
3,4-dichloro-N-[(2S)-1-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
CID 70988226
3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722740
2,6-dichloro-N-[4-[2-[(2-ethyl-2-methylhexanoyl)amino]propyl]phenyl]benzamide
CID 23531303

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate?
The IUPAC name of [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate (CID 143677108) is [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate.
What is the SMILES notation for [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate?
The canonical SMILES for [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate is CC(Cc1ccc(OC#N)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate?
The InChIKey is NLFFDKRLWLVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2/c1-11(9-12-5-7-13(8-6-12)23-10-20)21-17(22)16-14(18)3-2-4-15(16)19/h2-8,11H,9H2,1H3,(H,21,22).
What are the key properties of [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate?
[4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate has a molecular weight of 349.22 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2,6-dichlorobenzoyl)amino]propyl]phenyl] cyanate is sourced from PubChem (CID 143677108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).