benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate

C17H19N3O2 — CID 58821215

IUPACbenzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate
SMILESCNCc1cccc(/C(N)=N/C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H19N3O2/c1-19-11-14-8-5-9-15(10-14)16(18)20-17(21)22-12-13-6-3-2-4-7-13/h2-10,19H,11-12H2,1H3,(H2,18,20,21)
InChIKeyJWMHIRPSXSOUDC-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.45
Rot. Bonds5

About benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate

benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate (PubChem CID 58821215) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate
PubChem CID58821215
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Namebenzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate
SMILESCNCc1cccc(/C(N)=N/C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H19N3O2/c1-19-11-14-8-5-9-15(10-14)16(18)20-17(21)22-12-13-6-3-2-4-7-13/h2-10,19H,11-12H2,1H3,(H2,18,20,21)
InChIKeyJWMHIRPSXSOUDC-UHFFFAOYSA-N
XLogP2.45
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.45
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

benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
CID 23371400
N,N-dimethyl-3-(methylaminomethyl)benzamide
CID 83814364
3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid
CID 142953452
benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
CID 177423716
N-[amino-(3-ethylphenyl)methylidene]acetamide
CID 91027173
benzyl N-(3-oxo-1-phenylpropylidene)carbamate
CID 90784447
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
benzyl N-[amino-[4-[[[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 75994496

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate (CID 58821215) is benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate is CNCc1cccc(/C(N)=N/C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate?
The InChIKey is JWMHIRPSXSOUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-19-11-14-8-5-9-15(10-14)16(18)20-17(21)22-12-13-6-3-2-4-7-13/h2-10,19H,11-12H2,1H3,(H2,18,20,21).
What are the key properties of benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate?
benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate has a molecular weight of 297.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[amino-[3-(methylaminomethyl)phenyl]methylidene]carbamate is sourced from PubChem (CID 58821215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).