benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride

C17H19Cl3N4O3 — CID 66686195

IUPACbenzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride
SMILESCl.NC(=O)OCc1ccccc1.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C9H9Cl2N3O.C8H9NO2.ClH/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13;9-8(10)11-6-7-4-2-1-3-5-7;/h1-3H,4H2,(H4,12,13,14,15);1-5H,6H2,(H2,9,10);1H
InChIKeyCCKROVOTPGBAPV-UHFFFAOYSA-N
MW433.72 g/mol
LogP3.04
Rot. Bonds4

About benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride

benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride (PubChem CID 66686195) has the molecular formula C17H19Cl3N4O3 and a molecular weight of 433.72 g/mol. Its IUPAC name is benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Namebenzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride
PubChem CID66686195
Molecular FormulaC17H19Cl3N4O3
Molecular Weight433.72 g/mol
Exact Mass432.05
IUPAC Namebenzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride
SMILESCl.NC(=O)OCc1ccccc1.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C9H9Cl2N3O.C8H9NO2.ClH/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13;9-8(10)11-6-7-4-2-1-3-5-7;/h1-3H,4H2,(H4,12,13,14,15);1-5H,6H2,(H2,9,10);1H
InChIKeyCCKROVOTPGBAPV-UHFFFAOYSA-N
XLogP3.04
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.72
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[bis(15N)(azanyl)(113C)methylidene]-2-(2,6-dichlorophenyl)acetamide
CID 171391513
N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;propyl carbamate;hydrochloride
CID 66686682
benzyl carbamate;heptahydrochloride
CID 141351835
(4-phenylphenyl)methyl carbamate
CID 123751479
2-(2,6-dichlorophenyl)-N-(N'-phenylcarbamimidoyl)acetamide
CID 135405955
2-[2-(3-chloro-2-phenylmethoxyphenyl)phenyl]benzamide
CID 69309565
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]acetate
CID 7980436
benzyl carbonochloridate
CID 10387
(2S)-2-amino-3-hydroxypropanoic acid;benzyl carbamate
CID 67874309
O-benzyl N-[amino-(2-chlorophenyl)methylidene]carbamothioate
CID 88726882
[2-(carbamoyloxymethyl)phenyl]methyl carbamate
CID 23175354

Frequently Asked Questions

What is the IUPAC name of benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride?
The IUPAC name of benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride (CID 66686195) is benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride.
What is the SMILES notation for benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride?
The canonical SMILES for benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride is Cl.NC(=O)OCc1ccccc1.NC(N)=NC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride?
The InChIKey is CCKROVOTPGBAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O.C8H9NO2.ClH/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13;9-8(10)11-6-7-4-2-1-3-5-7;/h1-3H,4H2,(H4,12,13,14,15);1-5H,6H2,(H2,9,10);1H.
What are the key properties of benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride?
benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride has a molecular weight of 433.72 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamate;N-(diaminomethylidene)-2-(2,6-dichlorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 66686195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).