N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide

C18H14N2O4 — CID 87843542

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide
SMILESC#Cc1cccc(NC(=O)N(C=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H14N2O4/c1-2-13-4-3-5-14(10-13)19-18(22)20(12-21)15-6-7-16-17(11-15)24-9-8-23-16/h1,3-7,10-12H,8-9H2,(H,19,22)
InChIKeyQSPYMYMLWXVBQS-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.63
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide (PubChem CID 87843542) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide
PubChem CID87843542
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide
SMILESC#Cc1cccc(NC(=O)N(C=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H14N2O4/c1-2-13-4-3-5-14(10-13)19-18(22)20(12-21)15-6-7-16-17(11-15)24-9-8-23-16/h1,3-7,10-12H,8-9H2,(H,19,22)
InChIKeyQSPYMYMLWXVBQS-UHFFFAOYSA-N
XLogP2.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide
CID 87843314
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-phenylphenyl)carbamoyl]formamide
CID 87843803
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 60712717
N-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)formamide
CID 22647661
N-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylcarbamoyl)formamide
CID 87890859
N-(1,3-benzodioxol-5-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]formamide
CID 87890265
N-[(2,4-dichlorophenyl)carbamoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide
CID 87843944
N-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)carbamoyl]formamide
CID 87890470
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-N-(2-iodophenyl)formamide
CID 22647651
N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide
CID 87890643
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]formamide
CID 87843493
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-ethynylphenyl)acetamide
CID 51337859

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide (CID 87843542) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide is C#Cc1cccc(NC(=O)N(C=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide?
The InChIKey is QSPYMYMLWXVBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-2-13-4-3-5-14(10-13)19-18(22)20(12-21)15-6-7-16-17(11-15)24-9-8-23-16/h1,3-7,10-12H,8-9H2,(H,19,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide has a molecular weight of 322.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide is sourced from PubChem (CID 87843542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).