N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

C16H19N3O3 — CID 18834996

IUPACN,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(CC#N)CC#N)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C16H19N3O3/c1-10-13-11(20)8-16(2,3)9-12(13)22-14(10)15(21)19(6-4-17)7-5-18/h11,20H,6-9H2,1-3H3
InChIKeyORNPQPWJYOTBOY-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.08
Rot. Bonds3

About N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide

N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (PubChem CID 18834996) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
PubChem CID18834996
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(CC#N)CC#N)oc2c1C(O)CC(C)(C)C2
InChIInChI=1S/C16H19N3O3/c1-10-13-11(20)8-16(2,3)9-12(13)22-14(10)15(21)19(6-4-17)7-5-18/h11,20H,6-9H2,1-3H3
InChIKeyORNPQPWJYOTBOY-UHFFFAOYSA-N
XLogP2.08
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,6,6-trimethyl-2-[(4-methyl-1-piperazinyl)carbonyl]-6,7-dihydro-1-benzofuran-4(5H)-one
CID 972346
4-hydroxy-N,3,6,6-tetramethyl-N-phenyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 4902938
3,6,6-trimethyl-2-(4-morpholinylcarbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one
CID 973170
N-(furan-2-ylmethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 2988127
N-(4-fluorobenzyl)-4-hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxamide
CID 16425426
(4S)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 41129697
(4R)-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide
CID 41129698
3,6,6-trimethyl-2-(1-piperidinylcarbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one
CID 972809
3,6,6-trimethyl-2-(1-pyrrolidinylcarbonyl)-6,7-dihydro-1-benzofuran-4(5H)-one
CID 973142
4-Hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydrobenzo[1,2-b]furan-2-carboxamide
CID 2986289
(4-Hydroxy-3,6,6-trimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)(morpholin-4-yl)methanone
CID 4901037
N,N-diethyl-4,5-dihydroxy-3-methyl-4,5-dihydrobenzo[g][1]benzofuran-2-carboxamide
CID 162515228

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide (CID 18834996) is N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(CC#N)CC#N)oc2c1C(O)CC(C)(C)C2.
What is the InChIKey of N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
The InChIKey is ORNPQPWJYOTBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10-13-11(20)8-16(2,3)9-12(13)22-14(10)15(21)19(6-4-17)7-5-18/h11,20H,6-9H2,1-3H3.
What are the key properties of N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide?
N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4-hydroxy-3,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18834996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).