methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate

C13H16BrN3O5 — CID 70608691

IUPACmethyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate
SMILESCOC(=O)NC(=NCC(O)c1cccc(Br)c1)NC(=O)OC
InChIInChI=1S/C13H16BrN3O5/c1-21-12(19)16-11(17-13(20)22-2)15-7-10(18)8-4-3-5-9(14)6-8/h3-6,10,18H,7H2,1-2H3,(H2,15,16,17,19,20)
InChIKeyLGPNLVCWOLEEGU-UHFFFAOYSA-N
MW374.19 g/mol
LogP1.55
Rot. Bonds3

About methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate

methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate (PubChem CID 70608691) has the molecular formula C13H16BrN3O5 and a molecular weight of 374.19 g/mol. Its IUPAC name is methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate
PubChem CID70608691
Molecular FormulaC13H16BrN3O5
Molecular Weight374.19 g/mol
Exact Mass373.03
IUPAC Namemethyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate
SMILESCOC(=O)NC(=NCC(O)c1cccc(Br)c1)NC(=O)OC
InChIInChI=1S/C13H16BrN3O5/c1-21-12(19)16-11(17-13(20)22-2)15-7-10(18)8-4-3-5-9(14)6-8/h3-6,10,18H,7H2,1-2H3,(H2,15,16,17,19,20)
InChIKeyLGPNLVCWOLEEGU-UHFFFAOYSA-N
XLogP1.55
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

methyl N-[N'-[2-(2-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate
CID 70608448
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
methyl N-[2-(3-bromophenyl)butyl]carbamate
CID 142589705
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
methyl 3-(3-bromophenyl)-3-hydroxy-2-(hydroxymethyl)propanoate
CID 175574442
ethyl 5-(3-bromophenyl)-5-hydroxy-3-oxopentanoate
CID 71472878
1-(3-bromophenyl)butan-1-ol
CID 18417756
3-(3-bromophenyl)-N,3-dihydroxy-N-methylpropanamide
CID 155534689
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
CID 172861742
CID 172861742
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744

Frequently Asked Questions

What is the IUPAC name of methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate (CID 70608691) is methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate is COC(=O)NC(=NCC(O)c1cccc(Br)c1)NC(=O)OC.
What is the InChIKey of methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is LGPNLVCWOLEEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O5/c1-21-12(19)16-11(17-13(20)22-2)15-7-10(18)8-4-3-5-9(14)6-8/h3-6,10,18H,7H2,1-2H3,(H2,15,16,17,19,20).
What are the key properties of methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 374.19 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N'-[2-(3-bromophenyl)-2-hydroxyethyl]-N-methoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 70608691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).