benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate

C26H25N3O6 — CID 58617308

IUPACbenzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)/C(=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H25N3O6/c1-29(26(32)35-19-22-15-9-4-10-16-22)23(27-24(30)33-17-20-11-5-2-6-12-20)28-25(31)34-18-21-13-7-3-8-14-21/h2-16H,17-19H2,1H3,(H,27,28,30,31)
InChIKeyMPGZBVJMGJDSMN-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.87
Rot. Bonds6

About benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate

benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate (PubChem CID 58617308) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
PubChem CID58617308
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Namebenzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)/C(=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H25N3O6/c1-29(26(32)35-19-22-15-9-4-10-16-22)23(27-24(30)33-17-20-11-5-2-6-12-20)28-25(31)34-18-21-13-7-3-8-14-21/h2-16H,17-19H2,1H3,(H,27,28,30,31)
InChIKeyMPGZBVJMGJDSMN-UHFFFAOYSA-N
XLogP4.87
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2-[[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-methylamino]acetate
CID 123343276
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
CID 66743389
benzyl N,N-dimethylcarbamate
CID 12963450
[methyl(phenylmethoxycarbonyl)carbamoyl] acetate
CID 166811069
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
CID 85374062
benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
CID 173007580
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate
CID 68634310
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-carbamothioylcarbamate
CID 23366039

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate (CID 58617308) is benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)/C(=N\C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate?
The InChIKey is MPGZBVJMGJDSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-29(26(32)35-19-22-15-9-4-10-16-22)23(27-24(30)33-17-20-11-5-2-6-12-20)28-25(31)34-18-21-13-7-3-8-14-21/h2-16H,17-19H2,1H3,(H,27,28,30,31).
What are the key properties of benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate?
benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate has a molecular weight of 475.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate is sourced from PubChem (CID 58617308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).