ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate

C13H19N3O2 — CID 139222881

IUPACethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate
SMILESCCC/N=C(\NC(=O)OCC)Nc1ccccc1
InChIInChI=1S/C13H19N3O2/c1-3-10-14-12(16-13(17)18-4-2)15-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,14,15,16,17)
InChIKeyCAQBRCPUINXWTA-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.61
Rot. Bonds4

About ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate

ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate (PubChem CID 139222881) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate
PubChem CID139222881
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate
SMILESCCC/N=C(\NC(=O)OCC)Nc1ccccc1
InChIInChI=1S/C13H19N3O2/c1-3-10-14-12(16-13(17)18-4-2)15-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,14,15,16,17)
InChIKeyCAQBRCPUINXWTA-UHFFFAOYSA-N
XLogP2.61
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.61
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

1-amino-3-phenyl-2-propylguanidine
CID 116511382
ethyl N-(anilinocarbamoyl)carbamate
CID 11020506
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
ethyl N-[N-[4-[3-[4-[(N-ethoxycarbonyl-N'-methylcarbamimidoyl)amino]phenoxy]phenoxy]phenyl]-N'-methylcarbamimidoyl]carbamate
CID 56933620
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621
butyl N-(phenylcarbamoyl)carbamate
CID 67363969
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
ethyl N-[N'-[3-(dimethylamino)propyl]-N-[6-[[N'-[3-(dimethylamino)propyl]-N-ethoxycarbonylcarbamimidoyl]amino]acridin-3-yl]carbamimidoyl]carbamate
CID 44598562
N-(N'-butyl-N-phenylcarbamimidoyl)-3-methoxybenzamide
CID 11438762
ethyl 3-anilino-3-oxopropanoate
CID 3016808
N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide
CID 139243346
ethyl N-(2-anilinophenyl)carbamate
CID 12930175

Frequently Asked Questions

What is the IUPAC name of ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate?
The IUPAC name of ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate (CID 139222881) is ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate.
What is the SMILES notation for ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate?
The canonical SMILES for ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate is CCC/N=C(\NC(=O)OCC)Nc1ccccc1.
What is the InChIKey of ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate?
The InChIKey is CAQBRCPUINXWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-10-14-12(16-13(17)18-4-2)15-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,14,15,16,17).
What are the key properties of ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate?
ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(N-phenyl-N'-propylcarbamimidoyl)carbamate is sourced from PubChem (CID 139222881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).