propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate

C13H19N3O2 — CID 102405202

IUPACpropyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate
SMILESCCCOC(=O)N/C(N)=N/[C@H](C)c1ccccc1
InChIInChI=1S/C13H19N3O2/c1-3-9-18-13(17)16-12(14)15-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H3,14,15,16,17)/t10-/m1/s1
InChIKeyIADNAULHMWPWTQ-SNVBAGLBSA-N
MW249.31 g/mol
LogP2.20
Rot. Bonds4

About propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate

propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate (PubChem CID 102405202) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Namepropyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate
PubChem CID102405202
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namepropyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate
SMILESCCCOC(=O)N/C(N)=N/[C@H](C)c1ccccc1
InChIInChI=1S/C13H19N3O2/c1-3-9-18-13(17)16-12(14)15-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H3,14,15,16,17)/t10-/m1/s1
InChIKeyIADNAULHMWPWTQ-SNVBAGLBSA-N
XLogP2.20
TPSA76.71 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 ≤ 52.20
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

propyl (2R)-2-phenylpropanoate
CID 14926551
butyl N-(1-phenylethyl)carbamate
CID 571821
propyl N-[(1R)-2-acetyl-3-oxo-1-phenylbutyl]carbamate
CID 143398455
ethyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7338518
4-(1-phenylethylimino)pentan-2-one
CID 56976163
triphenyl(propoxycarbonyl)phosphanium
CID 155678624
1-(diaminomethylidene)-2-[(1S)-1-phenylethyl]guanidine
CID 54410144
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
3-diethoxyphosphoryl-N-[(1S)-1-phenylethyl]butan-2-imine
CID 102080161
N'-[(1S)-1-phenylethyl]ethanimidamide;hydrobromide
CID 25231669
2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7296539
triphenyl(propoxycarbonyl)phosphanium bromide
CID 159232069

Frequently Asked Questions

What is the IUPAC name of propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate?
The IUPAC name of propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate (CID 102405202) is propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate.
What is the SMILES notation for propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate?
The canonical SMILES for propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate is CCCOC(=O)N/C(N)=N/[C@H](C)c1ccccc1.
What is the InChIKey of propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate?
The InChIKey is IADNAULHMWPWTQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-9-18-13(17)16-12(14)15-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H3,14,15,16,17)/t10-/m1/s1.
What are the key properties of propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate?
propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[N'-[(1R)-1-phenylethyl]carbamimidoyl]carbamate is sourced from PubChem (CID 102405202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).