ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate

C18H19BrClNO2 — CID 90741039

IUPACethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CCCBr)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H19BrClNO2/c1-2-23-18(22)21-17-10-5-13(4-3-11-19)12-16(17)14-6-8-15(20)9-7-14/h5-10,12H,2-4,11H2,1H3,(H,21,22)
InChIKeyJYFDRABQKRFDQQ-UHFFFAOYSA-N
MW396.71 g/mol
LogP5.90
Rot. Bonds6

About ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate

ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate (PubChem CID 90741039) has the molecular formula C18H19BrClNO2 and a molecular weight of 396.71 g/mol. Its IUPAC name is ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate
PubChem CID90741039
Molecular FormulaC18H19BrClNO2
Molecular Weight396.71 g/mol
Exact Mass395.03
IUPAC Nameethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CCCBr)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H19BrClNO2/c1-2-23-18(22)21-17-10-5-13(4-3-11-19)12-16(17)14-6-8-15(20)9-7-14/h5-10,12H,2-4,11H2,1H3,(H,21,22)
InChIKeyJYFDRABQKRFDQQ-UHFFFAOYSA-N
XLogP5.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.71
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
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2-bromoethyl N-(2,4-dichlorophenyl)carbamate
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ethyl N-[(4-chloro-2-methylphenyl)carbamoylamino]carbamate
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ethyl N-(5-ethyl-2-methylphenyl)carbamate
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ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate?
The IUPAC name of ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate (CID 90741039) is ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate is CCOC(=O)Nc1ccc(CCCBr)cc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate?
The InChIKey is JYFDRABQKRFDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO2/c1-2-23-18(22)21-17-10-5-13(4-3-11-19)12-16(17)14-6-8-15(20)9-7-14/h5-10,12H,2-4,11H2,1H3,(H,21,22).
What are the key properties of ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate?
ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate has a molecular weight of 396.71 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(3-bromopropyl)-2-(4-chlorophenyl)phenyl]carbamate is sourced from PubChem (CID 90741039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).