benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate

C12H17N5O2 — CID 173007580

IUPACbenzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
SMILES[H]/N=C(/N=C(N)NC(=O)OCc1ccccc1)N(C)C
InChIInChI=1S/C12H17N5O2/c1-17(2)11(14)15-10(13)16-12(18)19-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H4,13,14,15,16,18)
InChIKeyXYJGJXGOXCHNCP-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.72
Rot. Bonds2

About benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate

benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate (PubChem CID 173007580) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
PubChem CID173007580
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Namebenzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
SMILES[H]/N=C(/N=C(N)NC(=O)OCc1ccccc1)N(C)C
InChIInChI=1S/C12H17N5O2/c1-17(2)11(14)15-10(13)16-12(18)19-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H4,13,14,15,16,18)
InChIKeyXYJGJXGOXCHNCP-UHFFFAOYSA-N
XLogP0.72
TPSA103.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
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

4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate
CID 155095878
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
2-[2-[(2-hydroxybenzoyl)amino]ethoxy]ethyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate
CID 154044235
benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride
CID 140974987
benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
CID 85374062
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
CID 15308290
benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
CID 58617308
benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate
CID 68634310
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl N-(2-aminoethyl)-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
CID 150075946
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate (CID 173007580) is benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate is [H]/N=C(/N=C(N)NC(=O)OCc1ccccc1)N(C)C.
What is the InChIKey of benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate?
The InChIKey is XYJGJXGOXCHNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-17(2)11(14)15-10(13)16-12(18)19-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H4,13,14,15,16,18).
What are the key properties of benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate?
benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate has a molecular weight of 263.30 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamate is sourced from PubChem (CID 173007580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).