[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate

C16H17N3O2 — CID 68500642

IUPAC[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(/N=C(\N)OC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H17N3O2/c1-11-3-7-13(8-4-11)18-15(17)21-16(20)19-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,17,18)(H,19,20)
InChIKeyXMVDETLDFKFMRF-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.50
Rot. Bonds2

About [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate

[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate (PubChem CID 68500642) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate
PubChem CID68500642
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate
SMILESCc1ccc(/N=C(\N)OC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H17N3O2/c1-11-3-7-13(8-4-11)18-15(17)21-16(20)19-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,17,18)(H,19,20)
InChIKeyXMVDETLDFKFMRF-UHFFFAOYSA-N
XLogP3.50
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
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'-(2-ethylbutanoyl)carbamimidoyl] N-(4-methylphenyl)carbamate
CID 22295869
amino N-(4-methylphenyl)carbamate
CID 22737872
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
CID 168605433
[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate
CID 87476674
[(Z)-1-chloropropylideneamino] N-(4-methylphenyl)carbamate
CID 177405646
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
Selenourea, N,N'-bis(4-methylphenyl)-
CID 6329260
2-[4-[[N'-(4-methylphenyl)-N-phenylcarbamimidoyl]amino]phenyl]acetamide
CID 100967758
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
[N'-(4-methylphenyl)carbamimidoyl]urea
CID 135406039
1-diethoxyphosphoryl-N,N'-bis(4-methylphenyl)methanimidamide
CID 15001480

Frequently Asked Questions

What is the IUPAC name of [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate?
The IUPAC name of [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate (CID 68500642) is [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate is Cc1ccc(/N=C(\N)OC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate?
The InChIKey is XMVDETLDFKFMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-3-7-13(8-4-11)18-15(17)21-16(20)19-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,17,18)(H,19,20).
What are the key properties of [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate?
[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate has a molecular weight of 283.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 68500642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).