2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide

C18H14N4O3 — CID 123897788

IUPAC2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(Oc2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C18H14N4O3/c1-20-12-18(24)22-14-4-8-16(9-5-14)25-15-6-2-13(3-7-15)21-17(23)10-11-19/h2-9H,10,12H2,(H,21,23)(H,22,24)
InChIKeyNEODZXRLEFXSFC-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.19
Rot. Bonds6

About 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide

2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide (PubChem CID 123897788) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide
PubChem CID123897788
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide
SMILES[C-]#[N+]CC(=O)Nc1ccc(Oc2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C18H14N4O3/c1-20-12-18(24)22-14-4-8-16(9-5-14)25-15-6-2-13(3-7-15)21-17(23)10-11-19/h2-9H,10,12H2,(H,21,23)(H,22,24)
InChIKeyNEODZXRLEFXSFC-UHFFFAOYSA-N
XLogP3.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
2-cyano-N-(4-naphthalen-2-yloxyphenyl)acetamide
CID 168522770
N-[4-(2-chlorophenoxy)phenyl]-2-cyanoacetamide
CID 168524296
2-cyano-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 168520366
2-cyano-N-(4-prop-2-enoxyphenyl)acetamide
CID 168522487
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
4-[(2-cyanoacetyl)amino]-N-phenylbenzamide
CID 138994514
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
2-cyano-N-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 168521702

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide (CID 123897788) is 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide is [C-]#[N+]CC(=O)Nc1ccc(Oc2ccc(NC(=O)CC#N)cc2)cc1.
What is the InChIKey of 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide?
The InChIKey is NEODZXRLEFXSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-20-12-18(24)22-14-4-8-16(9-5-14)25-15-6-2-13(3-7-15)21-17(23)10-11-19/h2-9H,10,12H2,(H,21,23)(H,22,24).
What are the key properties of 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide?
2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide has a molecular weight of 334.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[4-[(2-isocyanoacetyl)amino]phenoxy]phenyl]acetamide is sourced from PubChem (CID 123897788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).