2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid

C19H21BrN2O4 — CID 57235599

IUPAC2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid
SMILESCCN(C(=O)Oc1cccc(N(CCBr)C(=O)O)c1)c1ccccc1C
InChIInChI=1S/C19H21BrN2O4/c1-3-21(17-10-5-4-7-14(17)2)19(25)26-16-9-6-8-15(13-16)22(12-11-20)18(23)24/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyHTEIMLCAXBVUPM-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.90
Rot. Bonds6

About 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid

2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid (PubChem CID 57235599) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid.

Molecular Properties

Compound Name2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid
PubChem CID57235599
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid
SMILESCCN(C(=O)Oc1cccc(N(CCBr)C(=O)O)c1)c1ccccc1C
InChIInChI=1S/C19H21BrN2O4/c1-3-21(17-10-5-4-7-14(17)2)19(25)26-16-9-6-8-15(13-16)22(12-11-20)18(23)24/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyHTEIMLCAXBVUPM-UHFFFAOYSA-N
XLogP4.90
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]-propan-2-ylcarbamic acid
CID 57156318
ethyl-[3-[phenyl(propyl)carbamoyl]oxyphenyl]carbamic acid
CID 57057134
[3-[ethyl(phenyl)carbamoyl]oxyphenyl]-propan-2-ylcarbamic acid
CID 57100117
[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid
CID 70583651
pyridin-3-yl N-[(dimethylamino)methyl]-N-(2-methylphenyl)carbamate
CID 3027952
N-ethyl-N-[3-(phenylcarbamoyloxy)phenyl]carbamate
CID 23210449
3-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987713
[3-(dimethylamino)phenyl] N-benzyl-N-methylcarbamate
CID 13371954
[3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
CID 57302650
ethyl-(3-hydroxyphenyl)carbamic acid
CID 20544636
N-ethyl-3-hydroxy-2-methyl-N-(2-methylphenyl)benzamide
CID 82829552
N,N'-diethyl-N,N'-bis(2-methylphenyl)-2-phenylpropanediamide
CID 3396233

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid?
The IUPAC name of 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid (CID 57235599) is 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid.
What is the SMILES notation for 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid?
The canonical SMILES for 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid is CCN(C(=O)Oc1cccc(N(CCBr)C(=O)O)c1)c1ccccc1C.
What is the InChIKey of 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid?
The InChIKey is HTEIMLCAXBVUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-3-21(17-10-5-4-7-14(17)2)19(25)26-16-9-6-8-15(13-16)22(12-11-20)18(23)24/h4-10,13H,3,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid?
2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid has a molecular weight of 421.29 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]carbamic acid is sourced from PubChem (CID 57235599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).