methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate

C11H13Cl2N3O2 — CID 75611674

IUPACmethyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate
SMILESCOC(=O)NC(N=C(N)c1ccccc1)C(Cl)Cl
InChIInChI=1S/C11H13Cl2N3O2/c1-18-11(17)16-10(8(12)13)15-9(14)7-5-3-2-4-6-7/h2-6,8,10H,1H3,(H2,14,15)(H,16,17)
InChIKeyXDZIHHXCCXYOEZ-UHFFFAOYSA-N
MW290.15 g/mol
LogP1.88
Rot. Bonds4

About methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate

methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate (PubChem CID 75611674) has the molecular formula C11H13Cl2N3O2 and a molecular weight of 290.15 g/mol. Its IUPAC name is methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate
PubChem CID75611674
Molecular FormulaC11H13Cl2N3O2
Molecular Weight290.15 g/mol
Exact Mass289.04
IUPAC Namemethyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate
SMILESCOC(=O)NC(N=C(N)c1ccccc1)C(Cl)Cl
InChIInChI=1S/C11H13Cl2N3O2/c1-18-11(17)16-10(8(12)13)15-9(14)7-5-3-2-4-6-7/h2-6,8,10H,1H3,(H2,14,15)(H,16,17)
InChIKeyXDZIHHXCCXYOEZ-UHFFFAOYSA-N
XLogP1.88
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 766450
methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate
CID 21326428
N-(2,2-dichloro-1-methoxyethyl)benzamide
CID 3544420
methyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 164938680
methyl N-[(Z)-(2-oxo-1-phenylpropylidene)amino]carbamate
CID 6309358
methyl (2S)-2-benzamidopropanoate
CID 6364617
N'-methoxybenzenecarboximidamide
CID 10678407
2-[[amino(phenyl)methylidene]amino]pentanoic acid
CID 154459361
methyl N-[(1S)-1-anilino-2-oxo-2-phenylethyl]carbamate
CID 7085514
N'-aminobenzenecarboximidamide
CID 5474957
N'-butan-2-ylbenzenecarboximidamide
CID 63174298
N'-(3-chloro-1,1,1,4,4,4-hexafluorobutan-2-yl)benzenecarboximidamide
CID 174360754

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate?
The IUPAC name of methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate (CID 75611674) is methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate.
What is the SMILES notation for methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate?
The canonical SMILES for methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate is COC(=O)NC(N=C(N)c1ccccc1)C(Cl)Cl.
What is the InChIKey of methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate?
The InChIKey is XDZIHHXCCXYOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3O2/c1-18-11(17)16-10(8(12)13)15-9(14)7-5-3-2-4-6-7/h2-6,8,10H,1H3,(H2,14,15)(H,16,17).
What are the key properties of methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate?
methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate has a molecular weight of 290.15 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[amino(phenyl)methylidene]amino]-2,2-dichloroethyl]carbamate is sourced from PubChem (CID 75611674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).