benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate

C16H17N3O2 — CID 53475369

IUPACbenzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
SMILESCN(/C(N)=N/C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-19(14-10-6-3-7-11-14)15(17)18-16(20)21-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H2,17,18,20)
InChIKeyBAQBHDFQIYTDQW-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.77
Rot. Bonds3

About benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate

benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate (PubChem CID 53475369) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
PubChem CID53475369
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namebenzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
SMILESCN(/C(N)=N/C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-19(14-10-6-3-7-11-14)15(17)18-16(20)21-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H2,17,18,20)
InChIKeyBAQBHDFQIYTDQW-UHFFFAOYSA-N
XLogP2.77
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

methyl 2-(phenylmethoxycarbonylamino)-3-[3-[phenylmethoxycarbonyl-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]amino]phenyl]propanoate
CID 22995852
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
CID 58617308
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(N'-phenylmethoxycarbonylcarbamimidoyl)-N-(2-prop-2-ynoxyethyl)carbamate
CID 91073676
benzyl N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-N-(N'-phenylmethoxycarbonylcarbamimidoyl)carbamate
CID 70230536
benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
CID 85374062
benzyl acetate;carbamic acid
CID 159542161
3-amino-N-methyl-N-phenyl-3-sulfanylidenepropanamide
CID 28942333

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate (CID 53475369) is benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate is CN(/C(N)=N/C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate?
The InChIKey is BAQBHDFQIYTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-19(14-10-6-3-7-11-14)15(17)18-16(20)21-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H2,17,18,20).
What are the key properties of benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate?
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate has a molecular weight of 283.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate is sourced from PubChem (CID 53475369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).