[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate

C20H23BrN2O4 — CID 57260750

IUPAC[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(CCBr)C(=O)Oc2cccc(NC(=O)OC(C)C)c2)cc1
InChIInChI=1S/C20H23BrN2O4/c1-14(2)26-19(24)22-16-5-4-6-18(13-16)27-20(25)23(12-11-21)17-9-7-15(3)8-10-17/h4-10,13-14H,11-12H2,1-3H3,(H,22,24)
InChIKeyWSJKCTGSWWUPHV-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.35
Rot. Bonds6

About [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate

[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate (PubChem CID 57260750) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
PubChem CID57260750
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
SMILESCc1ccc(N(CCBr)C(=O)Oc2cccc(NC(=O)OC(C)C)c2)cc1
InChIInChI=1S/C20H23BrN2O4/c1-14(2)26-19(24)22-16-5-4-6-18(13-16)27-20(25)23(12-11-21)17-9-7-15(3)8-10-17/h4-10,13-14H,11-12H2,1-3H3,(H,22,24)
InChIKeyWSJKCTGSWWUPHV-UHFFFAOYSA-N
XLogP5.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(propan-2-yloxycarbonylamino)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 154118331
[3-(ethoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;[3-(ethoxycarbonylamino)phenyl] N-phenylcarbamate;[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl N-(3,4-dichlorophenyl)carbamate;[3-(propan-2-yloxycarbonylamino)phenyl] N-ethyl-N-phenylcarbamate;propan-2-yl N-phenylcarbamate
CID 173164325
[3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate
CID 54062729
[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate
CID 154176695
[3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
CID 57302650
[3-(methoxycarbonylamino)phenyl] N-(2-cyanoethyl)-N-(3-methylphenyl)carbamate
CID 22756963
[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 154122641
[3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate
CID 54450752
[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate
CID 54205965
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
[3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate
CID 154236371
[3-(ethanethioylamino)phenyl] N-(2-methoxyethyl)-N-(4-methoxyphenyl)carbamate
CID 154117139

Frequently Asked Questions

What is the IUPAC name of [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate?
The IUPAC name of [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate (CID 57260750) is [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate.
What is the SMILES notation for [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate?
The canonical SMILES for [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate is Cc1ccc(N(CCBr)C(=O)Oc2cccc(NC(=O)OC(C)C)c2)cc1.
What is the InChIKey of [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate?
The InChIKey is WSJKCTGSWWUPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-14(2)26-19(24)22-16-5-4-6-18(13-16)27-20(25)23(12-11-21)17-9-7-15(3)8-10-17/h4-10,13-14H,11-12H2,1-3H3,(H,22,24).
What are the key properties of [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate?
[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate has a molecular weight of 435.32 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate is sourced from PubChem (CID 57260750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).