[[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate

C16H13Cl2N3O4 — CID 7210231

IUPAC[[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate
SMILESNC(=NOC(=O)Nc1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H13Cl2N3O4/c17-9-5-6-11(10(18)7-9)20-16(22)25-21-15(19)14-8-23-12-3-1-2-4-13(12)24-14/h1-7,14H,8H2,(H2,19,21)(H,20,22)/t14-/m0/s1
InChIKeyUQOGTXBGQDHFMY-AWEZNQCLSA-N
MW382.20 g/mol
LogP3.65
Rot. Bonds3

About [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate

[[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate (PubChem CID 7210231) has the molecular formula C16H13Cl2N3O4 and a molecular weight of 382.20 g/mol. Its IUPAC name is [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate
PubChem CID7210231
Molecular FormulaC16H13Cl2N3O4
Molecular Weight382.20 g/mol
Exact Mass381.03
IUPAC Name[[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate
SMILESNC(=NOC(=O)Nc1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H13Cl2N3O4/c17-9-5-6-11(10(18)7-9)20-16(22)25-21-15(19)14-8-23-12-3-1-2-4-13(12)24-14/h1-7,14H,8H2,(H2,19,21)(H,20,22)/t14-/m0/s1
InChIKeyUQOGTXBGQDHFMY-AWEZNQCLSA-N
XLogP3.65
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2382637
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
N-(2-chloro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64787354
(3S)-N-(4-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
N-(5-amino-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43548805
(3R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40986066
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7210185
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7203782
(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7464009
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 41167019
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614759

Frequently Asked Questions

What is the IUPAC name of [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate?
The IUPAC name of [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate (CID 7210231) is [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate.
What is the SMILES notation for [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate?
The canonical SMILES for [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate is NC(=NOC(=O)Nc1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate?
The InChIKey is UQOGTXBGQDHFMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4/c17-9-5-6-11(10(18)7-9)20-16(22)25-21-15(19)14-8-23-12-3-1-2-4-13(12)24-14/h1-7,14H,8H2,(H2,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate?
[[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate has a molecular weight of 382.20 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylidene]amino] N-(2,4-dichlorophenyl)carbamate is sourced from PubChem (CID 7210231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).